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

• ChemBase编号: 563042
• 分子式: C19H23N3O
• 平均质量: 309.40542
• 单一同位素质量: 309.18411237
• SMILES: N1(C(=O)c2c3c(nc(c2)C)c(cc(c3)C)C)C[C@@H]2N[C@H](C1)CC2
• Canonical SMILES: Cc1cc(C)c2c(c1)c(cc(n2)C)C(=O)N1C[C@@H]2CC[C@H](C1)N2
• InChI: InChI=1S/C19H23N3O/c1-11-6-12(2)18-16(7-11)17(8-13(3)20-18)19(23)22-9-14-4-5-15(10-22)21-14/h6-8,14-15,21H,4-5,9-10H2,1-3H3/t14-,15+
• InChIKey: MTEHGMQNXZAJJY-GASCZTMLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.63528425
• LogD (pH = 7.4): 0.22049776
• Log P: 2.576509
• 摩尔折射率: 91.1618 cm^3
• 极化性: 36.21113 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