2,8-dimethyl-3-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]quinoline

• ChemBase编号: 747729
• 分子式: C20H25N3O
• 平均质量: 323.432
• 单一同位素质量: 323.19976244
• SMILES: N1(C(=O)c2c(nc3c(c2)cccc3C)C)[C@H]2CN(C[C@@H](C1)CC2)C
• Canonical SMILES: CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1cc2cccc(c2nc1C)C
• InChI: InChI=1S/C20H25N3O/c1-13-5-4-6-16-9-18(14(2)21-19(13)16)20(24)23-11-15-7-8-17(23)12-22(3)10-15/h4-6,9,15,17H,7-8,10-12H2,1-3H3/t15-,17+/m0/s1
• InChIKey: MFXPHYDBORUGPR-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: 2,8-dimethyl-3-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]quinoline
• IUPAC传统名: 2,8-dimethyl-3-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]quinoline
• 别名: 2,8-dimethyl-3-{[(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): -0.20340784
• LogD (pH = 7.4): 1.5767198
• Log P: 2.4908903
• 摩尔折射率: 96.3553 cm^3
• 极化性: 38.13606 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