(3aR,6aR)-2-cyclopentyl-N-methyl-N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase编号: 576250
• 分子式: C22H29N5O2
• 平均质量: 395.49796
• 单一同位素质量: 395.23212519
• SMILES: [C@]12(C(=O)N(Cc3cc(no3)c3ncccc3)C)CN(C[C@H]1CNC2)C1CCCC1
• Canonical SMILES: CN(C(=O)[C@]12CNC[C@@H]2CN(C1)C1CCCC1)Cc1onc(c1)c1ccccn1
• InChI: InChI=1S/C22H29N5O2/c1-26(13-18-10-20(25-29-18)19-8-4-5-9-24-19)21(28)22-14-23-11-16(22)12-27(15-22)17-6-2-3-7-17/h4-5,8-10,16-17,23H,2-3,6-7,11-15H2,1H3/t16-,22-/m1/s1
• InChIKey: VJZIMHKMFOXPFA-OPAMFIHVSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-cyclopentyl-N-methyl-N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC传统名: (3aR,6aR)-2-cyclopentyl-N-methyl-N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• 别名: (3aR*,6aR*)-2-cyclopentyl-N-methyl-N-[(3-pyridin-2-ylisoxazol-5-yl)methyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.170888
• LogD (pH = 7.4): -3.50565
• Log P: 1.2693733
• 摩尔折射率: 110.5592 cm^3
• 极化性: 44.229885 Å^3
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.73
• LOG S: -2.71
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 5