(3ar,6ar)-N-{[1-(methoxymethyl)cyclopentyl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase编号: 848645
• 分子式: C15H27N3O2
• 平均质量: 281.39378
• 单一同位素质量: 281.21032712
• SMILES: [C@@]12(C(=O)NCC3(COC)CCCC3)[C@@H](CNC1)CNC2
• Canonical SMILES: COCC1(CCCC1)CNC(=O)[C@]12CNC[C@@H]2CNC1
• InChI: InChI=1S/C15H27N3O2/c1-20-11-14(4-2-3-5-14)8-18-13(19)15-9-16-6-12(15)7-17-10-15/h12,16-17H,2-11H2,1H3,(H,18,19)/t12-,15-
• InChIKey: RVMATNHCHDNMGX-NNUKFRKNSA-N

名称和登记号

名称

• IUPAC标准名: (3ar,6ar)-N-{[1-(methoxymethyl)cyclopentyl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC传统名: (3ar,6ar)-N-{[1-(methoxymethyl)cyclopentyl]methyl}-hexahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxamide
• 别名: cis-N-{[1-(methoxymethyl)cyclopentyl]methyl}hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 15.875937
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -6.556665
• LogD (pH = 7.4): -4.719032
• Log P: -0.49225503
• 摩尔折射率: 77.8552 cm^3
• 极化性: 31.127426 Å^3
• 极化表面积: 62.39 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: 4
• 质子供体: 3
• Log P: 1.94
• LOG S: -2.91
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 5