1-(6-hydroxy-4-{8-thiatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylmethyl}-1,4-diazepan-1-yl)ethan-1-one

• ChemBase编号: 586012
• 分子式: C20H22N2O2S
• 平均质量: 354.46588
• 单一同位素质量: 354.14019895
• SMILES: s1c2c(c3c1cccc3)cccc2CN1CC(CN(C(=O)C)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)C)Cc1cccc2c1sc1c2cccc1
• InChI: InChI=1S/C20H22N2O2S/c1-14(23)22-10-9-21(12-16(24)13-22)11-15-5-4-7-18-17-6-2-3-8-19(17)25-20(15)18/h2-8,16,24H,9-13H2,1H3
• InChIKey: NBYVIZNJHKUOCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-hydroxy-4-{8-thiatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylmethyl}-1,4-diazepan-1-yl)ethan-1-one
• IUPAC传统名: 1-(6-hydroxy-4-{8-thiatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylmethyl}-1,4-diazepan-1-yl)ethanone
• 别名: 1-acetyl-4-(dibenzo[b,d]thien-4-ylmethyl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.496678
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.4516674
• LogD (pH = 7.4): 1.3145351
• Log P: 2.329929
• 摩尔折射率: 100.4589 cm^3
• 极化性: 41.400616 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 2.73
• LOG S: -5.23
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 2