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

• ChemBase编号: 630443
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: [C@@]12([C@H](CN(C(=O)N(C)C)C1)CN(C2)Cc1ncc(cc1)CC)C(=O)O
• Canonical SMILES: CCc1ccc(nc1)CN1C[C@@H]2[C@](C1)(CN(C2)C(=O)N(C)C)C(=O)O
• InChI: InChI=1S/C18H26N4O3/c1-4-13-5-6-15(19-7-13)10-21-8-14-9-22(17(25)20(2)3)12-18(14,11-21)16(23)24/h5-7,14H,4,8-12H2,1-3H3,(H,23,24)/t14-,18-/m0/s1
• InChIKey: XLGLAXPEZSOSDG-KSSFIOAISA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-(dimethylcarbamoyl)-5-[(5-ethylpyridin-2-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-(dimethylcarbamoyl)-5-[(5-ethylpyridin-2-yl)methyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-[(dimethylamino)carbonyl]-5-[(5-ethyl-2-pyridinyl)methyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1933417
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3869755
• LogD (pH = 7.4): -2.4567266
• Log P: -2.3879638
• 摩尔折射率: 93.9747 cm^3
• 极化性: 36.244835 Å^3
• 极化表面积: 76.98 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: 1.05
• LOG S: -1.32
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 4