(1S,2S,9S)-N-[4-(methylsulfanyl)phenyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carboxamide

• ChemBase编号: 693508
• 分子式: C19H25N3O2S
• 平均质量: 359.4857
• 单一同位素质量: 359.16674806
• SMILES: N12[C@H]([C@@H]3CN(C(=O)Nc4ccc(SC)cc4)C[C@H](C2)C3)CCCC1=O
• Canonical SMILES: CSc1ccc(cc1)NC(=O)N1C[C@H]2C[C@@H](C1)[C@H]1N(C2)C(=O)CCC1
• InChI: InChI=1S/C19H25N3O2S/c1-25-16-7-5-15(6-8-16)20-19(24)21-10-13-9-14(12-21)17-3-2-4-18(23)22(17)11-13/h5-8,13-14,17H,2-4,9-12H2,1H3,(H,20,24)/t13?,14?,17-/m0/s1
• InChIKey: DLOVSMHUNMHGBT-KVULBXGLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S,9S)-N-[4-(methylsulfanyl)phenyl]-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]tridecane-11-carboxamide
• IUPAC传统名: (1S,2S,9S)-N-[4-(methylsulfanyl)phenyl]-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]tridecane-11-carboxamide
• 别名: (1S,2S,9S)-N-[4-(methylthio)phenyl]-6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]tridecane-11-carboxamide

理论计算性质

JChem

• Acid pKa: 13.464957
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9286041
• LogD (pH = 7.4): 1.9286042
• Log P: 1.9286046
• 摩尔折射率: 101.7982 cm^3
• 极化性: 38.66951 Å^3
• 极化表面积: 52.65 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: 2
• 质子供体: 1
• Log P: 1.23
• LOG S: -2.87
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2