4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]-2,3,6-trimethylquinoline

• ChemBase编号: 457247
• 分子式: C19H23N3O
• 平均质量: 309.40542
• 单一同位素质量: 309.18411237
• SMILES: C(=O)(c1c2c(nc(c1C)C)ccc(c2)C)N1[C@H]2CC[C@@H]1CNC2
• Canonical SMILES: Cc1ccc2c(c1)c(C(=O)N1[C@@H]3CNC[C@H]1CC3)c(c(n2)C)C
• InChI: InChI=1S/C19H23N3O/c1-11-4-7-17-16(8-11)18(12(2)13(3)21-17)19(23)22-14-5-6-15(22)10-20-9-14/h4,7-8,14-15,20H,5-6,9-10H2,1-3H3/t14-,15+
• InChIKey: UZRWRVHALXMUIW-GASCZTMLSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]-2,3,6-trimethylquinoline
• IUPAC传统名: 4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]-2,3,6-trimethylquinoline
• 别名: 4-[(1R*,5S*)-3,8-diazabicyclo[3.2.1]oct-8-ylcarbonyl]-2,3,6-trimethylquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.15678233
• LogD (pH = 7.4): 1.8996097
• Log P: 2.576509
• 摩尔折射率: 91.1618 cm^3
• 极化性: 36.210346 Å^3
• 极化表面积: 45.23 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: 1
• Log P: 1.75
• LOG S: -2.95
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 1