(1S,9R)-11-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 578210
• 分子式: C20H22N2O2S
• 平均质量: 354.46588
• 单一同位素质量: 354.14019895
• SMILES: n12c([C@@H]3CN(C(=O)c4scc5c4CCCC5)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(c1scc2c1CCCC2)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C20H22N2O2S/c23-18-7-3-6-17-15-8-13(10-22(17)18)9-21(11-15)20(24)19-16-5-2-1-4-14(16)12-25-19/h3,6-7,12-13,15H,1-2,4-5,8-11H2
• InChIKey: NINFOGTYEKLZIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9R)-11-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC传统名: (1S,9R)-11-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• 别名: (1S,5R)-3-(4,5,6,7-tetrahydro-2-benzothien-1-ylcarbonyl)-1,2,3,4,5,6-hexahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.5493987
• LogD (pH = 7.4): 2.5493987
• Log P: 2.5493987
• 摩尔折射率: 101.5368 cm^3
• 极化性: 37.112038 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 2.33
• LOG S: -3.77
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 1