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

• ChemBase编号: 628921
• 分子式: C20H25N3OS
• 平均质量: 355.497
• 单一同位素质量: 355.17183344
• SMILES: N1(C(Cc2c(C1)cccc2)C(=O)N)Cc1scc(c1)CN1CCCC1
• Canonical SMILES: NC(=O)C1Cc2ccccc2CN1Cc1scc(c1)CN1CCCC1
• InChI: InChI=1S/C20H25N3OS/c21-20(24)19-10-16-5-1-2-6-17(16)12-23(19)13-18-9-15(14-25-18)11-22-7-3-4-8-22/h1-2,5-6,9,14,19H,3-4,7-8,10-13H2,(H2,21,24)
• InChIKey: YUUFOUWTDSLRDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.737489
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0988495
• LogD (pH = 7.4): 1.3766291
• Log P: 2.8220768
• 摩尔折射率: 103.1486 cm^3
• 极化性: 39.782734 Å^3
• 极化表面积: 49.57 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: 1
• Log P: 1.61
• LOG S: -3.17
• 极化表面积: 49.57 Å^2
• 可自由旋转的化学键: 5