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

• ChemBase编号: 731416
• 分子式: C17H26N4O4S
• 平均质量: 382.47774
• 单一同位素质量: 382.16747633
• SMILES: S(=O)(=O)(N1CCN(CC1)C)c1cc2CN(C(=O)[C@@H](N)CO)CCc2cc1
• Canonical SMILES: OC[C@@H](C(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)N1CCN(CC1)C)N
• InChI: InChI=1S/C17H26N4O4S/c1-19-6-8-21(9-7-19)26(24,25)15-3-2-13-4-5-20(11-14(13)10-15)17(23)16(18)12-22/h2-3,10,16,22H,4-9,11-12,18H2,1H3/t16-/m0/s1
• InChIKey: DUHGGZRWZFIGNW-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-3-hydroxy-1-{7-[(4-methylpiperazin-1-yl)sulfonyl]-1,2,3,4-tetrahydroisoquinolin-2-yl}propan-1-one
• IUPAC传统名: (2S)-2-amino-3-hydroxy-1-[7-(4-methylpiperazin-1-ylsulfonyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
• 别名: (2S)-2-amino-3-[7-[(4-methylpiperazin-1-yl)sulfonyl]-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: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.213205
• LogD (pH = 7.4): -1.9124497
• Log P: -1.3203477
• 摩尔折射率: 99.5802 cm^3
• 极化性: 39.32085 Å^3
• 极化表面积: 107.18 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: 6
• 质子供体: 2
• Log P: 0.23
• LOG S: -3.5
• 极化表面积: 107.18 Å^2
• 可自由旋转的化学键: 3