2-methyl-1-{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}-1,4-diazepan-5-one

• ChemBase编号: 745010
• 分子式: C16H25N3OS
• 平均质量: 307.4542
• 单一同位素质量: 307.17183344
• SMILES: N1(Cc2sc(cc2)CN2CCCC2)CCC(=O)NCC1C
• Canonical SMILES: O=C1NCC(N(CC1)Cc1ccc(s1)CN1CCCC1)C
• InChI: InChI=1S/C16H25N3OS/c1-13-10-17-16(20)6-9-19(13)12-15-5-4-14(21-15)11-18-7-2-3-8-18/h4-5,13H,2-3,6-12H2,1H3,(H,17,20)
• InChIKey: FAKIQHYZJFHYKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}-1,4-diazepan-5-one
• IUPAC传统名: 2-methyl-1-{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}-1,4-diazepan-5-one
• 别名: 2-methyl-1-{[5-(pyrrolidin-1-ylmethyl)-2-thienyl]methyl}-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 14.225784
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.8742943
• LogD (pH = 7.4): -0.58863616
• Log P: 1.6839372
• 摩尔折射率: 87.3111 cm^3
• 极化性: 33.878838 Å^3
• 极化表面积: 35.58 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: 1
• Log P: 1.96
• LOG S: -3.11
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4