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

• ChemBase编号: 846096
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N1(C(=O)NC(C)(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)C
• InChI: InChI=1S/C21H31N3O2/c1-21(2,3)22-20(25)24-13-17(14-5-7-16(26-4)8-6-14)19-18(24)15-9-11-23(19)12-10-15/h5-8,15,17-19H,9-13H2,1-4H3,(H,22,25)/t17-,18+,19+/m0/s1
• InChIKey: MMDAPNFDXBWXGD-IPMKNSEASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.092181
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5410901
• LogD (pH = 7.4): 1.2323436
• Log P: 2.1404612
• 摩尔折射率: 103.1498 cm^3
• 极化性: 40.30973 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: 3.46
• LOG S: -4.76
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3