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

• ChemBase编号: 672973
• 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)c1cc(OC)ccc1)N1CCC2CC1
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)N(C)C
• InChI: InChI=1S/C19H27N3O2/c1-20(2)19(23)22-12-16(14-5-4-6-15(11-14)24-3)18-17(22)13-7-9-21(18)10-8-13/h4-6,11,13,16-18H,7-10,12H2,1-3H3/t16-,17+,18+/m0/s1
• InChIKey: QFWBRFMGUIBWGT-RCCFBDPRSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-(3-methoxyphenyl)-N,N-dimethyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carboxamide
• IUPAC传统名: (2R,3R,6R)-3-(3-methoxyphenyl)-N,N-dimethyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carboxamide
• 别名: (3R*,3aR*,7aR*)-3-(3-methoxyphenyl)-N,N-dimethylhexahydro-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): -1.1270949
• LogD (pH = 7.4): 0.6333384
• Log P: 1.3101776
• 摩尔折射率: 94.2409 cm^3
• 极化性: 36.62628 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