(3aR,6aR)-2-cyclopropanecarbonyl-N-(prop-2-en-1-yl)-N-(pyridin-2-ylmethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase编号: 493075
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: [C@]12(C(=O)N(Cc3ncccc3)CC=C)CN(C(=O)C3CC3)C[C@H]1CNC2
• Canonical SMILES: C=CCN(C(=O)[C@]12CNC[C@@H]2CN(C1)C(=O)C1CC1)Cc1ccccn1
• InChI: InChI=1S/C20H26N4O2/c1-2-9-23(12-17-5-3-4-8-22-17)19(26)20-13-21-10-16(20)11-24(14-20)18(25)15-6-7-15/h2-5,8,15-16,21H,1,6-7,9-14H2/t16-,20-/m1/s1
• InChIKey: QYHXWUGLRHVCCE-OXQOHEQNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.2204442
• LogD (pH = 7.4): -2.7975945
• Log P: 0.030611135
• 摩尔折射率: 98.7452 cm^3
• 极化性: 38.56879 Å^3
• 极化表面积: 65.54 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: 4
• 质子供体: 1
• Log P: 2.0
• LOG S: -2.19
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6