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

• ChemBase编号: 638697
• 分子式: C22H31N3S
• 平均质量: 369.56664
• 单一同位素质量: 369.22386901
• SMILES: N1(C(Cc2c(C1)cccc2)CN(Cc1sc(cc1)CN1CCCC1)C)C
• Canonical SMILES: CN(Cc1ccc(s1)CN1CCCC1)CC1Cc2ccccc2CN1C
• InChI: InChI=1S/C22H31N3S/c1-23(15-20-13-18-7-3-4-8-19(18)14-24(20)2)16-21-9-10-22(26-21)17-25-11-5-6-12-25/h3-4,7-10,20H,5-6,11-17H2,1-2H3
• InChIKey: XEKWJZOYOXGDBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}amine
• IUPAC传统名: methyl[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}amine
• 别名: N-methyl-1-(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)-N-{[5-(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): -2.8653603
• LogD (pH = 7.4): 0.9851896
• Log P: 4.149931
• 摩尔折射率: 112.9699 cm^3
• 极化性: 43.743004 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: 3.58
• LOG S: -3.94
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 6