(3aS,6aS)-2-(cyclopropylmethyl)-1-oxo-5-[3-(pyrazin-2-yl)propanoyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 357137
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: [C@@]12([C@H](C(=O)N(C1)CC1CC1)CN(C2)C(=O)CCc1nccnc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@@H]2[C@](C1)(CN(C2=O)CC1CC1)C(=O)O)CCc1cnccn1
• InChI: InChI=1S/C18H22N4O4/c23-15(4-3-13-7-19-5-6-20-13)21-9-14-16(24)22(8-12-1-2-12)11-18(14,10-21)17(25)26/h5-7,12,14H,1-4,8-11H2,(H,25,26)/t14-,18-/m0/s1
• InChIKey: GJDCYXIFFPRRRL-KSSFIOAISA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-(cyclopropylmethyl)-1-oxo-5-[3-(pyrazin-2-yl)propanoyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-(cyclopropylmethyl)-1-oxo-5-[3-(pyrazin-2-yl)propanoyl]-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-(cyclopropylmethyl)-1-oxo-5-(3-pyrazin-2-ylpropanoyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7455473
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.2428107
• LogD (pH = 7.4): -4.7742953
• Log P: -1.4875482
• 摩尔折射率: 90.1294 cm^3
• 极化性: 35.169037 Å^3
• 极化表面积: 103.7 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: 6
• 质子供体: 1
• Log P: -0.28
• LOG S: -2.88
• 极化表面积: 103.7 Å^2
• 可自由旋转的化学键: 6