(1R,5R)-N,N-dimethyl-6-{[3-(morpholin-4-yl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 534797
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: N1(C(=O)N(C)C)C[C@@H]2N(C[C@H](C1)CC2)Cc1cc(N2CCOCC2)ccc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)Cc1cccc(c1)N1CCOCC1)N(C)C
• InChI: InChI=1S/C21H32N4O2/c1-22(2)21(26)25-15-18-6-7-20(16-25)24(14-18)13-17-4-3-5-19(12-17)23-8-10-27-11-9-23/h3-5,12,18,20H,6-11,13-16H2,1-2H3/t18-,20-/m1/s1
• InChIKey: BGXORISWLFGKSD-UYAOXDASSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N,N-dimethyl-6-{[3-(morpholin-4-yl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-N,N-dimethyl-6-{[3-(morpholin-4-yl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-N,N-dimethyl-6-[3-(4-morpholinyl)benzyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2087923
• LogD (pH = 7.4): 0.5585898
• Log P: 1.5620927
• 摩尔折射率: 108.7166 cm^3
• 极化性: 41.46424 Å^3
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.51
• LOG S: -3.21
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 3