[(5-{[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]methyl}thiophen-3-yl)methyl]dimethylamine

• ChemBase编号: 542405
• 分子式: C22H31N3S
• 平均质量: 369.56664
• 单一同位素质量: 369.22386901
• SMILES: c1(cc(sc1)CN1CCN(C2Cc3c(C2)cccc3)CCC1)CN(C)C
• Canonical SMILES: CN(Cc1csc(c1)CN1CCCN(CC1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C22H31N3S/c1-23(2)15-18-12-22(26-17-18)16-24-8-5-9-25(11-10-24)21-13-19-6-3-4-7-20(19)14-21/h3-4,6-7,12,17,21H,5,8-11,13-16H2,1-2H3
• InChIKey: YNJLESZYXXSXOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-{[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]methyl}thiophen-3-yl)methyl]dimethylamine
• IUPAC传统名: [(5-{[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]methyl}thiophen-3-yl)methyl]dimethylamine
• 别名: 1-(5-{[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]methyl}-3-thienyl)-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.2965074
• LogD (pH = 7.4): 0.9187325
• Log P: 3.78879
• 摩尔折射率: 113.2962 cm^3
• 极化性: 43.663464 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: 3.38
• LOG S: -3.77
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 5