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

• ChemBase编号: 495423
• 分子式: C20H25N3O
• 平均质量: 323.432
• 单一同位素质量: 323.19976244
• SMILES: C(=O)(c1c2c(nc(c1C)C)ccc(c2)C)N1[C@@H]2CC[C@H]1CNCC2
• Canonical SMILES: Cc1ccc2c(c1)c(C(=O)N1[C@H]3CCNC[C@@H]1CC3)c(c(n2)C)C
• InChI: InChI=1S/C20H25N3O/c1-12-4-7-18-17(10-12)19(13(2)14(3)22-18)20(24)23-15-5-6-16(23)11-21-9-8-15/h4,7,10,15-16,21H,5-6,8-9,11H2,1-3H3/t15-,16+/m1/s1
• InChIKey: NRTNHOLPBMJASB-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]-2,3,6-trimethylquinoline
• IUPAC传统名: 4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]-2,3,6-trimethylquinoline
• 别名: 4-[(1S*,6R*)-3,9-diazabicyclo[4.2.1]non-9-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): -0.30224463
• LogD (pH = 7.4): 1.3067442
• Log P: 2.636469
• 摩尔折射率: 96.0272 cm^3
• 极化性: 38.05601 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