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

• ChemBase编号: 677887
• 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)C1CCCC1)CN(C2)Cc1c(Cl)cncc1)C(=O)O
• Canonical SMILES: OC(=O)[C@]12CN(C[C@@H]2CN(C1)C1CCCC1)Cc1ccncc1Cl
• InChI: InChI=1S/C18H24ClN3O2/c19-16-7-20-6-5-13(16)8-21-9-14-10-22(15-3-1-2-4-15)12-18(14,11-21)17(23)24/h5-7,14-15H,1-4,8-12H2,(H,23,24)/t14-,18-/m1/s1
• InChIKey: YJMCIZXPNRXTDI-RDTXWAMCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.5800068
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.001789
• LogD (pH = 7.4): -0.890253
• Log P: -0.8207323
• 摩尔折射率: 93.3314 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.53
• LOG S: -5.98
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4