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

• ChemBase编号: 865617
• 分子式: C19H29N3O4S
• 平均质量: 395.51626
• 单一同位素质量: 395.18787742
• SMILES: S(=O)(=O)(N1C(COC)CCC1)c1cc2CN(C(=O)NCCC)CCc2cc1
• Canonical SMILES: CCCNC(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)N1CCCC1COC
• InChI: InChI=1S/C19H29N3O4S/c1-3-9-20-19(23)21-11-8-15-6-7-18(12-16(15)13-21)27(24,25)22-10-4-5-17(22)14-26-2/h6-7,12,17H,3-5,8-11,13-14H2,1-2H3,(H,20,23)
• InChIKey: WPTMYPHWEZVPRU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.517222
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4228581
• LogD (pH = 7.4): 1.4228582
• Log P: 1.4228582
• 摩尔折射率: 105.2335 cm^3
• 极化性: 41.151096 Å^3
• 极化表面积: 78.95 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: 4
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.83
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5