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

• ChemBase编号: 657078
• 分子式: C19H24N4O4S
• 平均质量: 404.48326
• 单一同位素质量: 404.15182627
• SMILES: S(=O)(=O)(c1cc2CN(C(=O)[C@@H](N)CO)CCc2cc1)NCCc1ncccc1
• Canonical SMILES: OC[C@@H](C(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)NCCc1ccccn1)N
• InChI: InChI=1S/C19H24N4O4S/c20-18(13-24)19(25)23-10-7-14-4-5-17(11-15(14)12-23)28(26,27)22-9-6-16-3-1-2-8-21-16/h1-5,8,11,18,22,24H,6-7,9-10,12-13,20H2/t18-/m0/s1
• InChIKey: QDBSLDOUSJJSED-SFHVURJKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.116494
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.8726847
• LogD (pH = 7.4): -1.1414787
• Log P: -0.565858
• 摩尔折射率: 105.2663 cm^3
• 极化性: 41.6813 Å^3
• 极化表面积: 125.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.4
• LOG S: -1.19
• 极化表面积: 125.62 Å^2
• 可自由旋转的化学键: 6