4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]-2,6,8-trimethylquinoline

• ChemBase编号: 327262
• 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@@H](CC2)CC3)c2c(nc(c1)C)c(cc(c2)C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(cc(n2)C)C(=O)N1CC[C@@H]2N[C@H](C1)CC2
• InChI: InChI=1S/C20H25N3O/c1-12-8-13(2)19-17(9-12)18(10-14(3)21-19)20(24)23-7-6-15-4-5-16(11-23)22-15/h8-10,15-16,22H,4-7,11H2,1-3H3/t15-,16+/m1/s1
• InChIKey: OSJOLEGNSRPDRD-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]-2,6,8-trimethylquinoline
• IUPAC传统名: 4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]-2,6,8-trimethylquinoline
• 别名: 4-[(1S*,6R*)-3,9-diazabicyclo[4.2.1]non-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): -0.6049159
• LogD (pH = 7.4): -0.29412484
• Log P: 2.636469
• 摩尔折射率: 96.0272 cm^3
• 极化性: 38.056797 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: 2.18
• LOG S: -3.42
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 1