(3aR,6aR)-2-[(3-chloropyridin-4-yl)methyl]-5-(cyclobutylmethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 635624
• 分子式: C18H24ClN3O2
• 平均质量: 349.85506
• 单一同位素质量: 349.1557047
• SMILES: [C@]12([C@@H](CN(C1)Cc1c(Cl)cncc1)CN(C2)CC1CCC1)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12CN(C[C@H]2CN(C1)CC1CCC1)Cc1ccncc1Cl
• InChI: InChI=1S/C18H24ClN3O2/c19-16-6-20-5-4-14(16)8-22-10-15-9-21(7-13-2-1-3-13)11-18(15,12-22)17(23)24/h4-6,13,15H,1-3,7-12H2,(H,23,24)/t15-,18-/m1/s1
• InChIKey: SKAWBWAIRSBPHW-CRAIPNDOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.5815747
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1827219
• LogD (pH = 7.4): -1.0287433
• Log P: -0.95446694
• 摩尔折射率: 93.4612 cm^3
• 极化性: 36.647472 Å^3
• 极化表面积: 56.67 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: 5
• 质子供体: 1
• Log P: 2.5
• LOG S: -5.96
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5