2-ethoxy-1-(7-{[2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl}-1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one

• ChemBase编号: 567282
• 分子式: C19H28N2O5S
• 平均质量: 396.50102
• 单一同位素质量: 396.17189301
• SMILES: S(=O)(=O)(N1C(COC)CCC1)c1cc2CN(C(=O)COCC)CCc2cc1
• Canonical SMILES: COCC1CCCN1S(=O)(=O)c1ccc2c(c1)CN(CC2)C(=O)COCC
• InChI: InChI=1S/C19H28N2O5S/c1-3-26-14-19(22)20-10-8-15-6-7-18(11-16(15)12-20)27(23,24)21-9-4-5-17(21)13-25-2/h6-7,11,17H,3-5,8-10,12-14H2,1-2H3
• InChIKey: HIUYAGOFEQTMRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-1-(7-{[2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl}-1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one
• IUPAC传统名: 2-ethoxy-1-{7-[2-(methoxymethyl)pyrrolidin-1-ylsulfonyl]-3,4-dihydro-1H-isoquinolin-2-yl}ethanone
• 别名: 2-(ethoxyacetyl)-7-{[2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl}-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• Acid pKa: 19.77732
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.83608377
• LogD (pH = 7.4): 0.83608377
• Log P: 0.83608377
• 摩尔折射率: 103.5895 cm^3
• 极化性: 40.722225 Å^3
• 极化表面积: 76.15 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: 5
• 质子供体: 0
• Log P: 1.34
• LOG S: -3.23
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 6