(3aR,5S,6S,7aS)-5,6-dihydroxy-N-{3-[(2-methylpropyl)carbamoyl]phenyl}-octahydro-1H-isoindole-2-carboxamide

• ChemBase编号: 832063
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: N1(C(=O)Nc2cc(C(=O)NCC(C)C)ccc2)C[C@@H]2[C@H](C1)C[C@@H]([C@H](C2)O)O
• Canonical SMILES: CC(CNC(=O)c1cccc(c1)NC(=O)N1C[C@@H]2[C@H](C1)C[C@@H]([C@H](C2)O)O)C
• InChI: InChI=1S/C20H29N3O4/c1-12(2)9-21-19(26)13-4-3-5-16(6-13)22-20(27)23-10-14-7-17(24)18(25)8-15(14)11-23/h3-6,12,14-15,17-18,24-25H,7-11H2,1-2H3,(H,21,26)(H,22,27)/t14-,15+,17-,18-/m0/s1
• InChIKey: MAHYAGPGYQSQFN-MVJTYMMSSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,5S,6S,7aS)-5,6-dihydroxy-N-{3-[(2-methylpropyl)carbamoyl]phenyl}-octahydro-1H-isoindole-2-carboxamide
• IUPAC传统名: (3aR,5S,6S,7aS)-5,6-dihydroxy-N-{3-[(2-methylpropyl)carbamoyl]phenyl}-octahydroisoindole-2-carboxamide
• 别名: (3aR*,5S*,6S*,7aS*)-5,6-dihydroxy-N-{3-[(isobutylamino)carbonyl]phenyl}octahydro-2H-isoindole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.994847
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 0.7429145
• LogD (pH = 7.4): 0.74291366
• Log P: 0.74291474
• 摩尔折射率: 104.0254 cm^3
• 极化性: 39.24976 Å^3
• 极化表面积: 101.9 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: 4
• 质子供体: 4
• Log P: 0.4
• LOG S: -2.28
• 极化表面积: 101.9 Å^2
• 可自由旋转的化学键: 4