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

• ChemBase编号: 856515
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: N1(C(=O)N(C)C)[C@H]2[C@@H]([C@H](C1)c1c(OC)cccc1)N1CCC2CC1
• Canonical SMILES: COc1ccccc1[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)N(C)C
• InChI: InChI=1S/C19H27N3O2/c1-20(2)19(23)22-12-15(14-6-4-5-7-16(14)24-3)18-17(22)13-8-10-21(18)11-9-13/h4-7,13,15,17-18H,8-12H2,1-3H3/t15-,17-,18-/m1/s1
• InChIKey: KUFFWALLCIMOKG-KBAYOESNSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S,6R)-3-(2-methoxyphenyl)-N,N-dimethyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carboxamide
• IUPAC传统名: (2R,3S,6R)-3-(2-methoxyphenyl)-N,N-dimethyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carboxamide
• 别名: (2R*,3S*,6R*)-3-(2-methoxyphenyl)-N,N-dimethyl-1,5-diazatricyclo[5.2.2.0~2,6~]undecane-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.110014
• LogD (pH = 7.4): 0.6480368
• Log P: 1.3101776
• 摩尔折射率: 94.2409 cm^3
• 极化性: 36.626442 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.62
• LOG S: -3.84
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 2