(3aR,6aR)-N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N,2-dimethyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase编号: 436567
• 分子式: C18H29N5O
• 平均质量: 331.45576
• 单一同位素质量: 331.23721057
• SMILES: [C@@]12(C(=O)N(Cc3n[nH]c4c3CCCCC4)C)[C@@H](CN(C1)C)CNC2
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CNC2)C(=O)N(Cc1n[nH]c2c1CCCCC2)C
• InChI: InChI=1S/C18H29N5O/c1-22-9-13-8-19-11-18(13,12-22)17(24)23(2)10-16-14-6-4-3-5-7-15(14)20-21-16/h13,19H,3-12H2,1-2H3,(H,20,21)/t13-,18-/m1/s1
• InChIKey: WEDBIKKIKNLLHY-FZKQIMNGSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N,2-dimethyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC传统名: (3aR,6aR)-N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N,2-dimethyl-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• 别名: (3aR*,6aR*)-N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N,2-dimethylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 15.421315
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.107028
• LogD (pH = 7.4): -3.083292
• Log P: 0.4754437
• 摩尔折射率: 95.8711 cm^3
• 极化性: 36.67585 Å^3
• 极化表面积: 64.26 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: 2
• Log P: 1.47
• LOG S: -2.87
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 3