(2S)-2-amino-3-hydroxy-1-[7-(1,2,3,4-tetrahydroquinoline-1-sulfonyl)-1,2,3,4-tetrahydroisoquinolin-2-yl]propan-1-one

• ChemBase编号: 515938
• 分子式: C21H25N3O4S
• 平均质量: 415.5059
• 单一同位素质量: 415.1565773
• SMILES: S(=O)(=O)(N1c2c(CCC1)cccc2)c1cc2CN(C(=O)[C@@H](N)CO)CCc2cc1
• Canonical SMILES: OC[C@@H](C(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)N1CCCc2c1cccc2)N
• InChI: InChI=1S/C21H25N3O4S/c22-19(14-25)21(26)23-11-9-15-7-8-18(12-17(15)13-23)29(27,28)24-10-3-5-16-4-1-2-6-20(16)24/h1-2,4,6-8,12,19,25H,3,5,9-11,13-14,22H2/t19-/m0/s1
• InChIKey: YMLAQBGVQYIDTR-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-3-hydroxy-1-[7-(1,2,3,4-tetrahydroquinoline-1-sulfonyl)-1,2,3,4-tetrahydroisoquinolin-2-yl]propan-1-one
• IUPAC传统名: (2S)-2-amino-1-[7-(3,4-dihydro-2H-quinoline-1-sulfonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-hydroxypropan-1-one
• 别名: (2S)-2-amino-3-[7-(3,4-dihydroquinolin-1(2H)-ylsulfonyl)-3,4-dihydroisoquinolin-2(1H)-yl]-3-oxopropan-1-ol

理论计算性质

JChem

• Acid pKa: 14.917668
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2882125
• LogD (pH = 7.4): 0.4003463
• Log P: 0.9749484
• 摩尔折射率: 111.2183 cm^3
• 极化性: 43.664516 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: 1.43
• LOG S: -3.45
• 极化表面积: 103.94 Å^2
• 可自由旋转的化学键: 3