(3aR,7aS)-N-(1,3,6-trimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carboxamide

• ChemBase编号: 342390
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(=O)n(c2c(n1C)cc(c(c2)NC(=O)N1C[C@H]2[C@@H](C1)CC=CC2)C)C
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)CC=CC2)Nc1cc2n(C)c(=O)n(c2cc1C)C
• InChI: InChI=1S/C19H24N4O2/c1-12-8-16-17(22(3)19(25)21(16)2)9-15(12)20-18(24)23-10-13-6-4-5-7-14(13)11-23/h4-5,8-9,13-14H,6-7,10-11H2,1-3H3,(H,20,24)/t13-,14+
• InChIKey: KXPXXRXODUBSPK-OKILXGFUSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,7aS)-N-(1,3,6-trimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carboxamide
• IUPAC传统名: (3aR,7aS)-N-(1,3,6-trimethyl-2-oxo-1,3-benzodiazol-5-yl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide
• 别名: (3aR*,7aS*)-N-(1,3,6-trimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-1,3,3a,4,7,7a-hexahydro-2H-isoindole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.396226
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2995794
• LogD (pH = 7.4): 2.299579
• Log P: 2.2995794
• 摩尔折射率: 99.6015 cm^3
• 极化性: 36.420006 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.66
• LOG S: -3.95
• 极化表面积: 59.27 Å^2
• 可自由旋转的化学键: 1