(3ar,6ar)-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase编号: 778848
• 分子式: C13H21N5O
• 平均质量: 263.33874
• 单一同位素质量: 263.17461032
• SMILES: [C@]12(C(=O)N(Cc3nc(c[nH]3)C)C)[C@@H](CNC2)CNC1
• Canonical SMILES: CN(C(=O)[C@]12CNC[C@@H]2CNC1)Cc1[nH]cc(n1)C
• InChI: InChI=1S/C13H21N5O/c1-9-3-16-11(17-9)6-18(2)12(19)13-7-14-4-10(13)5-15-8-13/h3,10,14-15H,4-8H2,1-2H3,(H,16,17)/t10-,13-
• InChIKey: XVZQEYRLZGDKMS-MJHDQNEOSA-N

名称和登记号

名称

• IUPAC标准名: (3ar,6ar)-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC传统名: (3ar,6ar)-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-hexahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxamide
• 别名: cis-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 13.999934
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -8.560768
• LogD (pH = 7.4): -6.1136384
• Log P: -1.8681101
• 摩尔折射率: 72.1698 cm^3
• 极化性: 28.292675 Å^3
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.19
• LOG S: -2.59
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 3