2-[(2S,3R)-2-amino-3-hydroxybutanoyl]-N-benzyl-N-methyl-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

• ChemBase编号: 723840
• 分子式: C21H27N3O4S
• 平均质量: 417.52178
• 单一同位素质量: 417.17222736
• SMILES: S(=O)(=O)(N(Cc1ccccc1)C)c1cc2c(CN(C(=O)[C@H]([C@H](O)C)N)CC2)cc1
• Canonical SMILES: C[C@H]([C@@H](C(=O)N1CCc2c(C1)ccc(c2)S(=O)(=O)N(Cc1ccccc1)C)N)O
• InChI: InChI=1S/C21H27N3O4S/c1-15(25)20(22)21(26)24-11-10-17-12-19(9-8-18(17)14-24)29(27,28)23(2)13-16-6-4-3-5-7-16/h3-9,12,15,20,25H,10-11,13-14,22H2,1-2H3/t15-,20+/m1/s1
• InChIKey: GFVDHMLWTWWBNB-QRWLVFNGSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2S,3R)-2-amino-3-hydroxybutanoyl]-N-benzyl-N-methyl-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
• IUPAC传统名: 2-[(2S,3R)-2-amino-3-hydroxybutanoyl]-N-benzyl-N-methyl-3,4-dihydro-1H-isoquinoline-6-sulfonamide
• 别名: N-benzyl-N-methyl-2-L-threonyl-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

理论计算性质

JChem

• Acid pKa: 14.705608
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3488863
• LogD (pH = 7.4): 0.34455353
• Log P: 0.9735809
• 摩尔折射率: 112.5615 cm^3
• 极化性: 44.39419 Å^3
• 极化表面积: 103.94 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: 2.31
• LOG S: -4.22
• 极化表面积: 103.94 Å^2
• 可自由旋转的化学键: 5