ethyl 7-{[2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl}-1,2,3,4-tetrahydroisoquinoline-2-carboxylate

• ChemBase编号: 508019
• 分子式: C18H26N2O5S
• 平均质量: 382.47444
• 单一同位素质量: 382.15624294
• SMILES: S(=O)(=O)(N1C(COC)CCC1)c1cc2CN(C(=O)OCC)CCc2cc1
• Canonical SMILES: COCC1CCCN1S(=O)(=O)c1ccc2c(c1)CN(CC2)C(=O)OCC
• InChI: InChI=1S/C18H26N2O5S/c1-3-25-18(21)19-10-8-14-6-7-17(11-15(14)12-19)26(22,23)20-9-4-5-16(20)13-24-2/h6-7,11,16H,3-5,8-10,12-13H2,1-2H3
• InChIKey: FGCDVWPXJCJPNL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6294965
• LogD (pH = 7.4): 1.6294965
• Log P: 1.6294965
• 摩尔折射率: 98.7597 cm^3
• 极化性: 38.88999 Å^3
• 极化表面积: 76.15 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: 0
• Log P: 1.54
• LOG S: -3.3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 5