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

• ChemBase编号: 534134
• 分子式: C21H26N4O3S
• 平均质量: 414.52114
• 单一同位素质量: 414.17256171
• SMILES: C12(c3c([C@@H](NC(=O)C(C)C)[C@@H]1OC)cccc3)CCN(C(=O)c1nsnc1)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)C(C)C)c2c(C31CCN(CC3)C(=O)c1nsnc1)cccc2
• InChI: InChI=1S/C21H26N4O3S/c1-13(2)19(26)23-17-14-6-4-5-7-15(14)21(18(17)28-3)8-10-25(11-9-21)20(27)16-12-22-29-24-16/h4-7,12-13,17-18H,8-11H2,1-3H3,(H,23,26)/t17-,18+/m1/s1
• InChIKey: FMKJEQOTYPHRBM-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-methoxy-1'-(1,2,5-thiadiazole-3-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methylpropanamide
• IUPAC传统名: N-[(2R,3R)-2-methoxy-1'-(1,2,5-thiadiazole-3-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methylpropanamide
• 别名: N-[(2R*,3R*)-2-methoxy-1'-(1,2,5-thiadiazol-3-ylcarbonyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 12.488008
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.109278
• LogD (pH = 7.4): 2.109275
• Log P: 2.1092782
• 摩尔折射率: 111.6106 cm^3
• 极化性: 42.300747 Å^3
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.47
• LOG S: -4.42
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 2