(3aS,6aS)-2-[(2-aminopyridin-3-yl)methyl]-5-cyclopentanecarbonyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 333750
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C1CCCC1)CN(C2)Cc1c(nccc1)N)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)Cc1cccnc1N)C(=O)O)C1CCCC1
• InChI: InChI=1S/C19H26N4O3/c20-16-14(6-3-7-21-16)8-22-9-15-10-23(12-19(15,11-22)18(25)26)17(24)13-4-1-2-5-13/h3,6-7,13,15H,1-2,4-5,8-12H2,(H2,20,21)(H,25,26)/t15-,19-/m0/s1
• InChIKey: QAWYMMLMLCFOIC-KXBFYZLASA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-[(2-aminopyridin-3-yl)methyl]-5-cyclopentanecarbonyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-[(2-aminopyridin-3-yl)methyl]-5-cyclopentanecarbonyl-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-[(2-amino-3-pyridinyl)methyl]-5-(cyclopentylcarbonyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2633052
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.1670551
• LogD (pH = 7.4): -2.1270697
• Log P: -2.1181812
• 摩尔折射率: 97.9997 cm^3
• 极化性: 37.439568 Å^3
• 极化表面积: 99.76 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: 2
• Log P: 0.98
• LOG S: -2.65
• 极化表面积: 99.76 Å^2
• 可自由旋转的化学键: 4