N-[(2R,3R)-2-methoxy-1'-{2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]acetyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methylpropanamide

• ChemBase编号: 337650
• 分子式: C25H36N4O3S
• 平均质量: 472.64334
• 单一同位素质量: 472.25081203
• SMILES: C12(c3c([C@@H](NC(=O)C(C)C)[C@@H]1OC)cccc3)CCN(C(=O)C[C@H]1NC(=S)N[C@@H](C1)C)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)C(C)C)c2c(C31CCN(CC3)C(=O)C[C@@H]1C[C@@H](C)NC(=S)N1)cccc2
• InChI: InChI=1S/C25H36N4O3S/c1-15(2)23(31)28-21-18-7-5-6-8-19(18)25(22(21)32-4)9-11-29(12-10-25)20(30)14-17-13-16(3)26-24(33)27-17/h5-8,15-17,21-22H,9-14H2,1-4H3,(H,28,31)(H2,26,27,33)/t16-,17+,21-,22+/m1/s1
• InChIKey: PNFLQPPGWBTRLW-XQTRSNPVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-methoxy-1'-{2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]acetyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methylpropanamide
• IUPAC传统名: N-[(2R,3R)-2-methoxy-1'-{2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]acetyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methylpropanamide
• 别名: N-((2R*,3R*)-2-methoxy-1'-{[(4S*,6R*)-6-methyl-2-thioxohexahydro-4-pyrimidinyl]acetyl}-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl)-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 13.234053
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.763308
• LogD (pH = 7.4): 1.7633078
• Log P: 1.7633083
• 摩尔折射率: 132.5885 cm^3
• 极化性: 51.943573 Å^3
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.45
• LOG S: -6.06
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 3