(2S,3R)-2-amino-3-hydroxy-1-[7-(pyrrolidine-1-sulfonyl)-1,2,3,4-tetrahydroisoquinolin-2-yl]butan-1-one

• ChemBase编号: 837395
• 分子式: C17H25N3O4S
• 平均质量: 367.4631
• 单一同位素质量: 367.1565773
• SMILES: S(=O)(=O)(N1CCCC1)c1cc2CN(C(=O)[C@H]([C@H](O)C)N)CCc2cc1
• Canonical SMILES: C[C@H]([C@@H](C(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)N1CCCC1)N)O
• InChI: InChI=1S/C17H25N3O4S/c1-12(21)16(18)17(22)19-9-6-13-4-5-15(10-14(13)11-19)25(23,24)20-7-2-3-8-20/h4-5,10,12,16,21H,2-3,6-9,11,18H2,1H3/t12-,16+/m1/s1
• InChIKey: MAOYJMACRDJICZ-WBMJQRKESA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R)-2-amino-3-hydroxy-1-[7-(pyrrolidine-1-sulfonyl)-1,2,3,4-tetrahydroisoquinolin-2-yl]butan-1-one
• IUPAC传统名: (2S,3R)-2-amino-3-hydroxy-1-[7-(pyrrolidine-1-sulfonyl)-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one
• 别名: (2R,3S)-3-amino-4-oxo-4-[7-(pyrrolidin-1-ylsulfonyl)-3,4-dihydroisoquinolin-2(1H)-yl]butan-2-ol

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): -2.6675618
• LogD (pH = 7.4): -0.9741221
• Log P: -0.34509474
• 摩尔折射率: 95.4899 cm^3
• 极化性: 37.791393 Å^3
• 极化表面积: 103.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.87
• LOG S: -2.62
• 极化表面积: 103.94 Å^2
• 可自由旋转的化学键: 3