2-[(2S)-2-amino-3-hydroxypropanoyl]-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

• ChemBase编号: 663115
• 分子式: C17H22N4O5S
• 平均质量: 394.44538
• 单一同位素质量: 394.13109082
• SMILES: S(=O)(=O)(c1cc2c(CN(C(=O)[C@@H](N)CO)CC2)cc1)NCc1noc(c1)C
• Canonical SMILES: OC[C@@H](C(=O)N1CCc2c(C1)ccc(c2)S(=O)(=O)NCc1noc(c1)C)N
• InChI: InChI=1S/C17H22N4O5S/c1-11-6-14(20-26-11)8-19-27(24,25)15-3-2-13-9-21(5-4-12(13)7-15)17(23)16(18)10-22/h2-3,6-7,16,19,22H,4-5,8-10,18H2,1H3/t16-/m0/s1
• InChIKey: QYPGNELPBCBAQB-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2S)-2-amino-3-hydroxypropanoyl]-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
• IUPAC传统名: 2-[(2S)-2-amino-3-hydroxypropanoyl]-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide
• 别名: N-[(5-methylisoxazol-3-yl)methyl]-2-L-seryl-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

理论计算性质

Provided by Chembridge

• LOG S: -3.21
• 极化表面积: 138.76 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 7
• 质子供体: 3
• Log P: -0.2

JChem

• 摩尔折射率: 99.3155 cm^3
• 极化性: 38.56462 Å^3
• 极化表面积: 138.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 10.111945
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.2840044
• LogD (pH = 7.4): -1.5961332
• Log P: -1.0210916