N-butyl-7-{[2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl}-1,2,3,4-tetrahydroisoquinoline-2-carboxamide

• ChemBase编号: 641642
• 分子式: C20H31N3O4S
• 平均质量: 409.54284
• 单一同位素质量: 409.20352749
• SMILES: S(=O)(=O)(N1C(COC)CCC1)c1cc2CN(C(=O)NCCCC)CCc2cc1
• Canonical SMILES: CCCCNC(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)N1CCCC1COC
• InChI: InChI=1S/C20H31N3O4S/c1-3-4-10-21-20(24)22-12-9-16-7-8-19(13-17(16)14-22)28(25,26)23-11-5-6-18(23)15-27-2/h7-8,13,18H,3-6,9-12,14-15H2,1-2H3,(H,21,24)
• InChIKey: CKBPIJOGSRKVPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-7-{[2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl}-1,2,3,4-tetrahydroisoquinoline-2-carboxamide
• IUPAC传统名: N-butyl-7-[2-(methoxymethyl)pyrrolidin-1-ylsulfonyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
• 别名: N-butyl-7-{[2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl}-3,4-dihydroisoquinoline-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.5845175
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8674269
• LogD (pH = 7.4): 1.8674269
• Log P: 1.8674269
• 摩尔折射率: 109.8345 cm^3
• 极化性: 42.985855 Å^3
• 极化表面积: 78.95 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: 4
• 质子供体: 1
• Log P: 2.58
• LOG S: -4.39
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6