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

• ChemBase编号: 485937
• 分子式: C20H25N3O
• 平均质量: 323.432
• 单一同位素质量: 323.19976244
• SMILES: c1(C(=O)N2C[C@@H]3N(C[C@H](C2)CC3)C)c(nc2c(c1)cc(cc2)C)C
• Canonical SMILES: Cc1ccc2c(c1)cc(c(n2)C)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)C
• InChI: InChI=1S/C20H25N3O/c1-13-4-7-19-16(8-13)9-18(14(2)21-19)20(24)23-11-15-5-6-17(12-23)22(3)10-15/h4,7-9,15,17H,5-6,10-12H2,1-3H3/t15-,17-/m1/s1
• InChIKey: KSMDSZRSZMATJP-NVXWUHKLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.20396686
• LogD (pH = 7.4): 1.5782344
• Log P: 2.4908903
• 摩尔折射率: 96.3553 cm^3
• 极化性: 38.134533 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: 2.62
• LOG S: -3.8
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 1