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

• ChemBase编号: 587178
• 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)CN(CC)C)CCc2cc1
• Canonical SMILES: COCC1CCCN1S(=O)(=O)c1ccc2c(c1)CN(CC2)C(=O)CN(CC)C
• InChI: InChI=1S/C20H31N3O4S/c1-4-21(2)14-20(24)22-11-9-16-7-8-19(12-17(16)13-22)28(25,26)23-10-5-6-18(23)15-27-3/h7-8,12,18H,4-6,9-11,13-15H2,1-3H3
• InChIKey: VNHAZOMDWOGIGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[ethyl(methyl)amino]-1-(7-{[2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl}-1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one
• IUPAC传统名: 2-[ethyl(methyl)amino]-1-{7-[2-(methoxymethyl)pyrrolidin-1-ylsulfonyl]-3,4-dihydro-1H-isoquinolin-2-yl}ethanone
• 别名: N-ethyl-2-[7-{[2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl}-3,4-dihydroisoquinolin-2(1H)-yl]-N-methyl-2-oxoethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3529727
• LogD (pH = 7.4): 0.37240288
• Log P: 0.9017038
• 摩尔折射率: 110.5651 cm^3
• 极化性: 43.366844 Å^3
• 极化表面积: 70.16 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: 1.48
• LOG S: -3.45
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 6