(1R,5R)-N,N-dimethyl-6-(1,2,3,4-tetrahydroquinoline-6-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 592211
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: N1(C(=O)c2cc3c(NCCC3)cc2)[C@H]2CN(C(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1ccc2c(c1)CCCN2)N(C)C
• InChI: InChI=1S/C20H28N4O2/c1-22(2)20(26)23-11-14-5-7-17(13-23)24(12-14)19(25)16-6-8-18-15(10-16)4-3-9-21-18/h6,8,10,14,17,21H,3-5,7,9,11-13H2,1-2H3/t14-,17+/m0/s1
• InChIKey: LEYZLHKAXMGXNL-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N,N-dimethyl-6-(1,2,3,4-tetrahydroquinoline-6-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-N,N-dimethyl-6-(1,2,3,4-tetrahydroquinoline-6-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-N,N-dimethyl-6-(1,2,3,4-tetrahydro-6-quinolinylcarbonyl)-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: 1
• LogD (pH = 5.5): 0.97637594
• LogD (pH = 7.4): 0.9862528
• Log P: 0.9863802
• 摩尔折射率: 103.647 cm^3
• 极化性: 38.32974 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.51
• LOG S: -3.09
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 1