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

• ChemBase编号: 343426
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: N1(C(=O)Nc2ccccc2)[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)Nc1ccccc1
• InChI: InChI=1S/C23H27N3O2/c1-28-19-9-7-16(8-10-19)20-15-26(23(27)24-18-5-3-2-4-6-18)21-17-11-13-25(14-12-17)22(20)21/h2-10,17,20-22H,11-15H2,1H3,(H,24,27)/t20-,21+,22+/m0/s1
• InChIKey: XDURPKMTXHKRRH-BHDDXSALSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.385339
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.43029007
• LogD (pH = 7.4): 2.2039514
• Log P: 3.10407
• 摩尔折射率: 110.9026 cm^3
• 极化性: 42.52926 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: 3.34
• LOG S: -4.8
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3