(2R,3R,6R)-5-(1H-1,3-benzodiazole-5-carbonyl)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 637226
• 分子式: C24H26N4O
• 平均质量: 386.48944
• 单一同位素质量: 386.21066147
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)C)N1CCC2CC1)C(=O)c1cc2nc[nH]c2cc1
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C24H26N4O/c1-15-2-4-16(5-3-15)19-13-28(22-17-8-10-27(11-9-17)23(19)22)24(29)18-6-7-20-21(12-18)26-14-25-20/h2-7,12,14,17,19,22-23H,8-11,13H2,1H3,(H,25,26)/t19-,22+,23+/m0/s1
• InChIKey: DMIIDNLXZDAGKH-WWPVKYPJSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-5-(1H-1,3-benzodiazole-5-carbonyl)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-5-(1H-1,3-benzodiazole-5-carbonyl)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-1-(1H-benzimidazol-5-ylcarbonyl)-3-(4-methylphenyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

理论计算性质

JChem

• Acid pKa: 11.746199
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.24640855
• LogD (pH = 7.4): 2.098617
• Log P: 3.0078962
• 摩尔折射率: 113.9298 cm^3
• 极化性: 44.77667 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.59
• LOG S: -4.23
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 2