2-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]quinoline

• ChemBase编号: 503955
• 分子式: C18H21N3O
• 平均质量: 295.37884
• 单一同位素质量: 295.16846231
• SMILES: N1(C(=O)c2nc3c(cc2)cccc3)[C@H]2CN(C[C@@H](C1)CC2)C
• Canonical SMILES: CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1ccc2c(n1)cccc2
• InChI: InChI=1S/C18H21N3O/c1-20-10-13-6-8-15(12-20)21(11-13)18(22)17-9-7-14-4-2-3-5-16(14)19-17/h2-5,7,9,13,15H,6,8,10-12H2,1H3/t13-,15+/m0/s1
• InChIKey: HJQDOKHDCBHSEX-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]quinoline
• IUPAC传统名: 2-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]quinoline
• 别名: 2-{[(1S*,5R*)-3-methyl-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.3954265
• LogD (pH = 7.4): 1.3786721
• Log P: 2.2319489
• 摩尔折射率: 86.3506 cm^3
• 极化性: 34.608856 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 1.42
• LOG S: -2.57
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 1