propyl 8-(morpholine-4-sulfonyl)-1,2,3,4-tetrahydroisoquinoline-2-carboxylate

• ChemBase编号: 383161
• 分子式: C17H24N2O5S
• 平均质量: 368.44786
• 单一同位素质量: 368.14059288
• SMILES: S(=O)(=O)(c1c2CN(C(=O)OCCC)CCc2ccc1)N1CCOCC1
• Canonical SMILES: CCCOC(=O)N1CCc2c(C1)c(ccc2)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C17H24N2O5S/c1-2-10-24-17(20)18-7-6-14-4-3-5-16(15(14)13-18)25(21,22)19-8-11-23-12-9-19/h3-5H,2,6-13H2,1H3
• InChIKey: WIKHHLZCKNHMND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: propyl 8-(morpholine-4-sulfonyl)-1,2,3,4-tetrahydroisoquinoline-2-carboxylate
• IUPAC传统名: propyl 8-(morpholine-4-sulfonyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
• 别名: propyl 8-(morpholin-4-ylsulfonyl)-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): 1.5149294
• LogD (pH = 7.4): 1.5149294
• Log P: 1.5149294
• 摩尔折射率: 94.1035 cm^3
• 极化性: 37.05937 Å^3
• 极化表面积: 76.15 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: 5
• 质子供体: 0
• Log P: 1.63
• LOG S: -3.28
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 4