2-(2-hydroxypropanoyl)-N-[2-(pyridin-2-yl)ethyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase编号: 768549
• 分子式: C19H23N3O4S
• 平均质量: 389.46862
• 单一同位素质量: 389.14092723
• SMILES: S(=O)(=O)(c1cc2CN(C(=O)C(O)C)CCc2cc1)NCCc1ncccc1
• Canonical SMILES: O=C(N1CCc2c(C1)cc(cc2)S(=O)(=O)NCCc1ccccn1)C(O)C
• InChI: InChI=1S/C19H23N3O4S/c1-14(23)19(24)22-11-8-15-5-6-18(12-16(15)13-22)27(25,26)21-10-7-17-4-2-3-9-20-17/h2-6,9,12,14,21,23H,7-8,10-11,13H2,1H3
• InChIKey: QEXGNXFCFFRECM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxypropanoyl)-N-[2-(pyridin-2-yl)ethyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC传统名: 2-(2-hydroxypropanoyl)-N-[2-(pyridin-2-yl)ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• 别名: 2-lactoyl-N-(2-pyridin-2-ylethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.113998
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.54401195
• LogD (pH = 7.4): 0.5866076
• Log P: 0.5879338
• 摩尔折射率: 102.0651 cm^3
• 极化性: 40.15194 Å^3
• 极化表面积: 99.6 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: 2
• Log P: 0.68
• LOG S: -1.32
• 极化表面积: 99.6 Å^2
• 可自由旋转的化学键: 5