(3aR,6aR)-2-cyclopropanecarbonyl-N-[(1-hydroxycyclohexyl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase编号: 729171
• 分子式: C18H29N3O3
• 平均质量: 335.44116
• 单一同位素质量: 335.2208918
• SMILES: [C@@]12(CN(C(=O)C3CC3)C[C@H]1CNC2)C(=O)NCC1(O)CCCCC1
• Canonical SMILES: O=C(N1C[C@@H]2[C@](C1)(CNC2)C(=O)NCC1(O)CCCCC1)C1CC1
• InChI: InChI=1S/C18H29N3O3/c22-15(13-4-5-13)21-9-14-8-19-11-18(14,12-21)16(23)20-10-17(24)6-2-1-3-7-17/h13-14,19,24H,1-12H2,(H,20,23)/t14-,18-/m1/s1
• InChIKey: DWBPWOHXAJSVMR-RDTXWAMCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.375662
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.7130406
• LogD (pH = 7.4): -3.3078609
• Log P: -0.4796501
• 摩尔折射率: 89.9484 cm^3
• 极化性: 35.558018 Å^3
• 极化表面积: 81.67 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: 4
• 质子供体: 3
• Log P: 2.16
• LOG S: -3.49
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 4