(1R,5R)-N,N-dimethyl-6-(quinolin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 434788
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: N1(C(=O)N(C)C)C[C@@H]2N(Cc3c4c(ncc3)cccc4)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccnc2c1cccc2)N(C)C
• InChI: InChI=1S/C20H26N4O/c1-22(2)20(25)24-12-15-7-8-17(14-24)23(11-15)13-16-9-10-21-19-6-4-3-5-18(16)19/h3-6,9-10,15,17H,7-8,11-14H2,1-2H3/t15-,17-/m1/s1
• InChIKey: JXIQQDOJZUSYIU-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N,N-dimethyl-6-(quinolin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-N,N-dimethyl-6-(quinolin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-N,N-dimethyl-6-(4-quinolinylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1345012
• LogD (pH = 7.4): 0.5948189
• Log P: 1.8302039
• 摩尔折射率: 99.1348 cm^3
• 极化性: 39.632908 Å^3
• 极化表面积: 39.68 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: 2.24
• LOG S: -3.58
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 2