(2R,3S,6R)-N,N-dimethyl-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide

• ChemBase编号: 640312
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: N1(C(=O)N(C)C)[C@H]2[C@@H]([C@H](C1)c1ccc(cc1)C)N1CCC2CC1
• Canonical SMILES: Cc1ccc(cc1)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)N(C)C
• InChI: InChI=1S/C19H27N3O/c1-13-4-6-14(7-5-13)16-12-22(19(23)20(2)3)17-15-8-10-21(11-9-15)18(16)17/h4-7,15-18H,8-12H2,1-3H3/t16-,17-,18-/m1/s1
• InChIKey: BJXNVNGBOVEOHL-KZNAEPCWSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S,6R)-N,N-dimethyl-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carboxamide
• IUPAC传统名: (2R,3S,6R)-N,N-dimethyl-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carboxamide
• 别名: (2R*,3S*,6R*)-N,N-dimethyl-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undecane-5-carboxamide

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.7910395
• LogD (pH = 7.4): 0.9761887
• Log P: 1.9812702
• 摩尔折射率: 92.8189 cm^3
• 极化性: 35.87715 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 1

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.17
• LOG S: -4.19
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 1