(1S,2S,9S)-11-[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

• ChemBase编号: 336646
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: N12[C@H]([C@@H]3CN(C[C@@H](C2)C3)Cc2nc3c(c(c2)O)cc(cc3C)C)CCCC1=O
• Canonical SMILES: Cc1cc(C)c2c(c1)c(O)cc(n2)CN1C[C@@H]2C[C@@H](C1)[C@H]1N(C2)C(=O)CCC1
• InChI: InChI=1S/C23H29N3O2/c1-14-6-15(2)23-19(7-14)21(27)9-18(24-23)13-25-10-16-8-17(12-25)20-4-3-5-22(28)26(20)11-16/h6-7,9,16-17,20H,3-5,8,10-13H2,1-2H3,(H,24,27)/t16?,17?,20-/m0/s1
• InChIKey: NRMWLVIKMZMNPD-UHYCVJNDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S,9S)-11-[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-6-one
• IUPAC传统名: (1S,2S,9S)-11-[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-6-one
• 别名: (1S,2S,9R)-11-[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]-7,11-diazatricyclo[7.3.1.0~2,7~]tridecan-6-one

理论计算性质

JChem

• Acid pKa: 10.553695
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.62579757
• LogD (pH = 7.4): 2.3390336
• Log P: 2.8526711
• 摩尔折射率: 109.7113 cm^3
• 极化性: 43.72985 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.84
• LOG S: -4.39
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 2