N-[(2R,3R)-2-methoxy-1'-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methylpropanamide

• ChemBase编号: 794945
• 分子式: C25H33N3O3S
• 平均质量: 455.61282
• 单一同位素质量: 455.22426293
• SMILES: C12(c3c([C@@H](NC(=O)C(C)C)[C@@H]1OC)cccc3)CCN(C(=O)CCc1c(ncs1)C)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)C(C)C)c2c(C31CCN(CC3)C(=O)CCc1scnc1C)cccc2
• InChI: InChI=1S/C25H33N3O3S/c1-16(2)24(30)27-22-18-7-5-6-8-19(18)25(23(22)31-4)11-13-28(14-12-25)21(29)10-9-20-17(3)26-15-32-20/h5-8,15-16,22-23H,9-14H2,1-4H3,(H,27,30)/t22-,23+/m1/s1
• InChIKey: UIVGCXIJSSEOFE-PKTZIBPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-methoxy-1'-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methylpropanamide
• IUPAC传统名: N-[(2R,3R)-2-methoxy-1'-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methylpropanamide
• 别名: N-{(2R*,3R*)-2-methoxy-1'-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}-2-methylpropanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6879792
• LogD (pH = 7.4): 2.688308
• Log P: 2.6883128
• 摩尔折射率: 125.5968 cm^3
• 极化性: 48.73446 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.302265

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.41
• LOG S: -5.07
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 4