({5-[(4-cyclopentyl-1,4-diazepan-1-yl)methyl]thiophen-3-yl}methyl)dimethylamine

• ChemBase编号: 771064
• 分子式: C18H31N3S
• 平均质量: 321.52384
• 单一同位素质量: 321.22386901
• SMILES: c1(cc(sc1)CN1CCN(C2CCCC2)CCC1)CN(C)C
• Canonical SMILES: CN(Cc1csc(c1)CN1CCCN(CC1)C1CCCC1)C
• InChI: InChI=1S/C18H31N3S/c1-19(2)13-16-12-18(22-15-16)14-20-8-5-9-21(11-10-20)17-6-3-4-7-17/h12,15,17H,3-11,13-14H2,1-2H3
• InChIKey: XAODGMVGPHRGLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({5-[(4-cyclopentyl-1,4-diazepan-1-yl)methyl]thiophen-3-yl}methyl)dimethylamine
• IUPAC传统名: ({5-[(4-cyclopentyl-1,4-diazepan-1-yl)methyl]thiophen-3-yl}methyl)dimethylamine
• 别名: ({5-[(4-cyclopentyl-1,4-diazepan-1-yl)methyl]-3-thienyl}methyl)dimethylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.1359124
• LogD (pH = 7.4): -0.10227778
• Log P: 3.0307019
• 摩尔折射率: 97.362 cm^3
• 极化性: 37.891792 Å^3
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.6
• LOG S: -2.76
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 5