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

• ChemBase编号: 706927
• 分子式: C18H27N3O4S
• 平均质量: 381.48968
• 单一同位素质量: 381.17222736
• SMILES: S(=O)(=O)(N1C(COC)CCC1)c1cc2CN(C(=O)CCN)CCc2cc1
• Canonical SMILES: COCC1CCCN1S(=O)(=O)c1ccc2c(c1)CN(CC2)C(=O)CCN
• InChI: InChI=1S/C18H27N3O4S/c1-25-13-16-3-2-9-21(16)26(23,24)17-5-4-14-7-10-20(12-15(14)11-17)18(22)6-8-19/h4-5,11,16H,2-3,6-10,12-13,19H2,1H3
• InChIKey: JMBPMCSZJUUKLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-amino-1-(7-{[2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl}-1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one
• IUPAC传统名: 3-amino-1-{7-[2-(methoxymethyl)pyrrolidin-1-ylsulfonyl]-3,4-dihydro-1H-isoquinolin-2-yl}propan-1-one
• 别名: 3-[7-{[2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl}-3,4-dihydroisoquinolin-2(1H)-yl]-3-oxopropan-1-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.96777
• LogD (pH = 7.4): -1.7450285
• Log P: -0.03371975
• 摩尔折射率: 100.4466 cm^3
• 极化性: 39.69577 Å^3
• 极化表面积: 92.94 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: 5
• 质子供体: 1
• Log P: 0.34
• LOG S: -3.58
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 5