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

• ChemBase编号: 837578
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N1(C(=O)N(CC)CC)[C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1
• Canonical SMILES: CCN(C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)OC)CC
• InChI: InChI=1S/C21H31N3O2/c1-4-22(5-2)21(25)24-14-18(15-6-8-17(26-3)9-7-15)20-19(24)16-10-12-23(20)13-11-16/h6-9,16,18-20H,4-5,10-14H2,1-3H3/t18-,19+,20+/m0/s1
• InChIKey: VCIZJQXPLMTTCP-XUVXKRRUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5953962
• LogD (pH = 7.4): 1.1786157
• Log P: 2.0237935
• 摩尔折射率: 103.7381 cm^3
• 极化性: 40.30973 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.69
• LOG S: -4.96
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4