methyl[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl]{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}amine

• ChemBase编号: 419030
• 分子式: C21H29N3S
• 平均质量: 355.54006
• 单一同位素质量: 355.20821894
• SMILES: c1(cc(sc1)CN(Cc1cc2c(CN(C2)C)cc1)C)CN1CCCC1
• Canonical SMILES: CN(Cc1scc(c1)CN1CCCC1)Cc1ccc2c(c1)CN(C2)C
• InChI: InChI=1S/C21H29N3S/c1-22(11-17-5-6-19-13-23(2)14-20(19)9-17)15-21-10-18(16-25-21)12-24-7-3-4-8-24/h5-6,9-10,16H,3-4,7-8,11-15H2,1-2H3
• InChIKey: SWJWBAOQQZAKPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl]{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}amine
• IUPAC传统名: methyl[(2-methyl-1,3-dihydroisoindol-5-yl)methyl]{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}amine
• 别名: N-methyl-1-(2-methyl-2,3-dihydro-1H-isoindol-5-yl)-N-{[4-(pyrrolidin-1-ylmethyl)-2-thienyl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.586431
• LogD (pH = 7.4): 1.2331969
• Log P: 3.5918155
• 摩尔折射率: 109.2842 cm^3
• 极化性: 41.965973 Å^3
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.76
• LOG S: -3.14
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 6