6-methoxy-2-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 835017
• 分子式: C20H26N2OS
• 平均质量: 342.49824
• 单一同位素质量: 342.17658446
• SMILES: c1(cc(sc1)CN1Cc2c(cc(cc2)OC)CC1)CN1CCCC1
• Canonical SMILES: COc1ccc2c(c1)CCN(C2)Cc1scc(c1)CN1CCCC1
• InChI: InChI=1S/C20H26N2OS/c1-23-19-5-4-18-13-22(9-6-17(18)11-19)14-20-10-16(15-24-20)12-21-7-2-3-8-21/h4-5,10-11,15H,2-3,6-9,12-14H2,1H3
• InChIKey: VTQKLTDIWNADBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-2-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 6-methoxy-2-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}-3,4-dihydro-1H-isoquinoline
• 别名: 6-methoxy-2-{[4-(pyrrolidin-1-ylmethyl)-2-thienyl]methyl}-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.244517
• LogD (pH = 7.4): 2.020962
• Log P: 3.7814085
• 摩尔折射率: 101.9597 cm^3
• 极化性: 39.1803 Å^3
• 极化表面积: 15.71 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: 3.06
• LOG S: -3.3
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 5