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

• ChemBase编号: 454576
• 分子式: C18H28N4O3S
• 平均质量: 380.50492
• 单一同位素质量: 380.18821178
• SMILES: S(=O)(=O)(N1CCN(CC1)C)c1cc2CN(C(=O)[C@@H](N)CC)CCc2cc1
• Canonical SMILES: CC[C@@H](C(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)N1CCN(CC1)C)N
• InChI: InChI=1S/C18H28N4O3S/c1-3-17(19)18(23)21-7-6-14-4-5-16(12-15(14)13-21)26(24,25)22-10-8-20(2)9-11-22/h4-5,12,17H,3,6-11,13,19H2,1-2H3/t17-/m0/s1
• InChIKey: VGUPMNYJSGNJSY-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-1-{7-[(4-methylpiperazin-1-yl)sulfonyl]-1,2,3,4-tetrahydroisoquinolin-2-yl}butan-1-one
• IUPAC传统名: (2S)-2-amino-1-[7-(4-methylpiperazin-1-ylsulfonyl)-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one
• 别名: ((1S)-1-{[7-[(4-methylpiperazin-1-yl)sulfonyl]-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}propyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0644555
• LogD (pH = 7.4): -0.84243536
• Log P: 0.2490847
• 摩尔折射率: 102.5605 cm^3
• 极化性: 40.509823 Å^3
• 极化表面积: 86.95 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: 1
• Log P: 1.09
• LOG S: -2.9
• 极化表面积: 86.95 Å^2
• 可自由旋转的化学键: 3