(3aR,6aR)-2-cyclopropanecarbonyl-N-[(3-methylpyridin-2-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase编号: 556474
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: [C@@]12(CN(C(=O)C3CC3)C[C@H]1CNC2)C(=O)NCc1ncccc1C
• Canonical SMILES: O=C(N1C[C@@H]2[C@](C1)(CNC2)C(=O)NCc1ncccc1C)C1CC1
• InChI: InChI=1S/C18H24N4O2/c1-12-3-2-6-20-15(12)8-21-17(24)18-10-19-7-14(18)9-22(11-18)16(23)13-4-5-13/h2-3,6,13-14,19H,4-5,7-11H2,1H3,(H,21,24)/t14-,18-/m1/s1
• InChIKey: VGOAKHXFNPWYIG-RDTXWAMCSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-cyclopropanecarbonyl-N-[(3-methylpyridin-2-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC传统名: (3aR,6aR)-2-cyclopropanecarbonyl-N-[(3-methylpyridin-2-yl)methyl]-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• 别名: (3aR*,6aR*)-2-(cyclopropylcarbonyl)-N-[(3-methylpyridin-2-yl)methyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 13.960547
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.702232
• LogD (pH = 7.4): -3.239865
• Log P: -0.41089335
• 摩尔折射率: 89.727 cm^3
• 极化性: 35.059166 Å^3
• 极化表面积: 74.33 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: 4
• 质子供体: 2
• Log P: 1.1
• LOG S: -1.23
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 4