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

• ChemBase编号: 835987
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: N1(C(=O)NC2CCCC2)[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)NC1CCCC1
• InChI: InChI=1S/C22H31N3O2/c1-27-18-8-6-15(7-9-18)19-14-25(22(26)23-17-4-2-3-5-17)20-16-10-12-24(13-11-16)21(19)20/h6-9,16-17,19-21H,2-5,10-14H2,1H3,(H,23,26)/t19-,20+,21+/m0/s1
• InChIKey: SKVWDYFJGAEDFA-PWRODBHTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.123279
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.24034835
• LogD (pH = 7.4): 1.5330857
• Log P: 2.4412034
• 摩尔折射率: 105.7574 cm^3
• 极化性: 41.422527 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: 3.73
• LOG S: -5.08
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3