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

• ChemBase编号: 369084
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)C(=O)NCCCC
• Canonical SMILES: CCCCNC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)OC
• InChI: InChI=1S/C21H31N3O2/c1-3-4-11-22-21(25)24-14-18(15-5-7-17(26-2)8-6-15)20-19(24)16-9-12-23(20)13-10-16/h5-8,16,18-20H,3-4,9-14H2,1-2H3,(H,22,25)/t18-,19+,20+/m0/s1
• InChIKey: LGKQRARAZYZGRV-XUVXKRRUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.288224
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.27115074
• LogD (pH = 7.4): 1.5022829
• Log P: 2.4104004
• 摩尔折射率: 103.2178 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.83
• LOG S: -5.08
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5