(3aR,6aR)-2-(cyclohexylcarbamoyl)-5-(3-methoxypropyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 384839
• 分子式: C18H31N3O4
• 平均质量: 353.45644
• 单一同位素质量: 353.23145649
• SMILES: [C@]12([C@@H](CN(C(=O)NC3CCCCC3)C1)CN(C2)CCCOC)C(=O)O
• Canonical SMILES: COCCCN1C[C@H]2[C@@](C1)(CN(C2)C(=O)NC1CCCCC1)C(=O)O
• InChI: InChI=1S/C18H31N3O4/c1-25-9-5-8-20-10-14-11-21(13-18(14,12-20)16(22)23)17(24)19-15-6-3-2-4-7-15/h14-15H,2-13H2,1H3,(H,19,24)(H,22,23)/t14-,18-/m1/s1
• InChIKey: PCCYASAKTPESHR-RDTXWAMCSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-(cyclohexylcarbamoyl)-5-(3-methoxypropyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-(cyclohexylcarbamoyl)-5-(3-methoxypropyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-[(cyclohexylamino)carbonyl]-5-(3-methoxypropyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4762924
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3575354
• LogD (pH = 7.4): -2.3554516
• Log P: -2.354743
• 摩尔折射率: 94.4254 cm^3
• 极化性: 36.821785 Å^3
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.96
• LOG S: -3.45
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 6