(2R,3R,6R)-3-(4-methoxyphenyl)-N-(propan-2-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide

• ChemBase编号: 424582
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: N1(C(=O)NC(C)C)[C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)NC(C)C
• InChI: InChI=1S/C20H29N3O2/c1-13(2)21-20(24)23-12-17(14-4-6-16(25-3)7-5-14)19-18(23)15-8-10-22(19)11-9-15/h4-7,13,15,17-19H,8-12H2,1-3H3,(H,21,24)/t17-,18+,19+/m0/s1
• InChIKey: IZIDZXHQNCKZQL-IPMKNSEASA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-(4-methoxyphenyl)-N-(propan-2-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carboxamide
• IUPAC传统名: (2R,3R,6R)-N-isopropyl-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carboxamide
• 别名: (3R*,3aR*,7aR*)-N-isopropyl-3-(4-methoxyphenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridine-1(2H)-carboxamide

理论计算性质

JChem

• Acid pKa: 15.147403
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.82166666
• LogD (pH = 7.4): 0.9517669
• Log P: 1.8598845
• 摩尔折射率: 98.5116 cm^3
• 极化性: 38.467766 Å^3
• 极化表面积: 44.81 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: 3
• 质子供体: 1
• Log P: 3.11
• LOG S: -4.36
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3