4-[2-(pyrrolidin-1-yl)ethyl]-1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-1,4-diazepan-5-one

• ChemBase编号: 495978
• 分子式: C20H29N3O2S
• 平均质量: 375.52816
• 单一同位素质量: 375.19804818
• SMILES: c1(C(=O)N2CCC(=O)N(CC2)CCN2CCCC2)scc2c1CCCC2
• Canonical SMILES: O=C1CCN(CCN1CCN1CCCC1)C(=O)c1scc2c1CCCC2
• InChI: InChI=1S/C20H29N3O2S/c24-18-7-10-23(14-13-22(18)12-11-21-8-3-4-9-21)20(25)19-17-6-2-1-5-16(17)15-26-19/h15H,1-14H2
• InChIKey: AXKFMSVYSFVSBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(pyrrolidin-1-yl)ethyl]-1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-1,4-diazepan-5-one
• IUPAC传统名: 4-[2-(pyrrolidin-1-yl)ethyl]-1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-1,4-diazepan-5-one
• 别名: 4-[2-(1-pyrrolidinyl)ethyl]-1-(4,5,6,7-tetrahydro-2-benzothien-1-ylcarbonyl)-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.6890714
• LogD (pH = 7.4): 1.0480127
• Log P: 2.2446964
• 摩尔折射率: 105.2926 cm^3
• 极化性: 39.852394 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.12
• LOG S: -1.69
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4