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

• ChemBase编号: 631028
• 分子式: C20H30N2O4S
• 平均质量: 394.5282
• 单一同位素质量: 394.19262845
• SMILES: S(=O)(=O)(N1C(COC)CCC1)c1cc2CN(C(=O)C(C)(C)C)CCc2cc1
• Canonical SMILES: COCC1CCCN1S(=O)(=O)c1ccc2c(c1)CN(CC2)C(=O)C(C)(C)C
• InChI: InChI=1S/C20H30N2O4S/c1-20(2,3)19(23)21-11-9-15-7-8-18(12-16(15)13-21)27(24,25)22-10-5-6-17(22)14-26-4/h7-8,12,17H,5-6,9-11,13-14H2,1-4H3
• InChIKey: JJEBIDIKJFMZHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4529333
• LogD (pH = 7.4): 2.4529338
• Log P: 2.4529338
• 摩尔折射率: 106.0899 cm^3
• 极化性: 41.837723 Å^3
• 极化表面积: 66.92 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: 0
• Log P: 2.14
• LOG S: -3.9
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4