1-[4-(pyrrolidin-1-yl)benzoyl]-4-(thiophen-2-ylmethyl)-1,4-diazepane

• ChemBase编号: 621416
• 分子式: C21H27N3OS
• 平均质量: 369.52358
• 单一同位素质量: 369.1874835
• SMILES: C(=O)(N1CCN(Cc2sccc2)CCC1)c1ccc(N2CCCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCCC1)N1CCCN(CC1)Cc1cccs1
• InChI: InChI=1S/C21H27N3OS/c25-21(18-6-8-19(9-7-18)23-11-1-2-12-23)24-13-4-10-22(14-15-24)17-20-5-3-16-26-20/h3,5-9,16H,1-2,4,10-15,17H2
• InChIKey: LCXCYDAKDCLMJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(pyrrolidin-1-yl)benzoyl]-4-(thiophen-2-ylmethyl)-1,4-diazepane
• IUPAC传统名: 1-[4-(pyrrolidin-1-yl)benzoyl]-4-(thiophen-2-ylmethyl)-1,4-diazepane
• 别名: 1-[4-(1-pyrrolidinyl)benzoyl]-4-(2-thienylmethyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.96154976
• LogD (pH = 7.4): 2.714706
• Log P: 3.3295133
• 摩尔折射率: 109.3174 cm^3
• 极化性: 41.024673 Å^3
• 极化表面积: 26.79 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: 2
• 质子供体: 0
• Log P: 2.39
• LOG S: -3.94
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4