2-[(2S,3R)-2-amino-3-hydroxybutanoyl]-N-cyclobutyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase编号: 616958
• 分子式: C17H25N3O4S
• 平均质量: 367.4631
• 单一同位素质量: 367.1565773
• SMILES: S(=O)(=O)(c1cc2CN(C(=O)[C@H]([C@H](O)C)N)CCc2cc1)NC1CCC1
• Canonical SMILES: C[C@H]([C@@H](C(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)NC1CCC1)N)O
• InChI: InChI=1S/C17H25N3O4S/c1-11(21)16(18)17(22)20-8-7-12-5-6-15(9-13(12)10-20)25(23,24)19-14-3-2-4-14/h5-6,9,11,14,16,19,21H,2-4,7-8,10,18H2,1H3/t11-,16+/m1/s1
• InChIKey: MVYNBVXUZYDSGB-BZNIZROVSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2S,3R)-2-amino-3-hydroxybutanoyl]-N-cyclobutyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC传统名: 2-[(2S,3R)-2-amino-3-hydroxybutanoyl]-N-cyclobutyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• 别名: N-cyclobutyl-2-L-threonyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.107884
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.386612
• LogD (pH = 7.4): -0.69384956
• Log P: -0.06443508
• 摩尔折射率: 94.8644 cm^3
• 极化性: 37.791557 Å^3
• 极化表面积: 112.73 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: 3
• Log P: 0.98
• LOG S: -2.72
• 极化表面积: 112.73 Å^2
• 可自由旋转的化学键: 4