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

• ChemBase编号: 546291
• 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)NC(C)(C)C)CCc2cc1
• Canonical SMILES: COCC1CCCN1S(=O)(=O)c1ccc2c(c1)CN(CC2)C(=O)NC(C)(C)C
• InChI: InChI=1S/C20H31N3O4S/c1-20(2,3)21-19(24)22-11-9-15-7-8-18(12-16(15)13-22)28(25,26)23-10-5-6-17(23)14-27-4/h7-8,12,17H,5-6,9-11,13-14H2,1-4H3,(H,21,24)
• InChIKey: BTUPQIMQQQLAQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.388474
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5974874
• LogD (pH = 7.4): 1.5974874
• Log P: 1.5974876
• 摩尔折射率: 109.7665 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.21
• LOG S: -4.07
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4