2-[5-(1-methylpyrrolidin-2-yl)thiophene-2-carbonyl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 462117
• 分子式: C19H22N2OS
• 平均质量: 326.45578
• 单一同位素质量: 326.14528433
• SMILES: c1(sc(cc1)C1N(CCC1)C)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: CN1CCCC1c1ccc(s1)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H22N2OS/c1-20-11-4-7-16(20)17-8-9-18(23-17)19(22)21-12-10-14-5-2-3-6-15(14)13-21/h2-3,5-6,8-9,16H,4,7,10-13H2,1H3
• InChIKey: KHCKBYRTWIINSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(1-methylpyrrolidin-2-yl)thiophene-2-carbonyl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-[5-(1-methylpyrrolidin-2-yl)thiophene-2-carbonyl]-3,4-dihydro-1H-isoquinoline
• 别名: 2-{[5-(1-methyl-2-pyrrolidinyl)-2-thienyl]carbonyl}-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.9739621
• LogD (pH = 7.4): 2.7427802
• Log P: 3.487882
• 摩尔折射率: 95.2799 cm^3
• 极化性: 36.21589 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.1
• LOG S: -4.22
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2