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

• ChemBase编号: 329491
• 分子式: C17H26N4O3S
• 平均质量: 366.47834
• 单一同位素质量: 366.17256171
• SMILES: S(=O)(=O)(N1CCN(CC1)C)c1cc2CN(C(=O)[C@H](N)C)CCc2cc1
• Canonical SMILES: CN1CCN(CC1)S(=O)(=O)c1ccc2c(c1)CN(CC2)C(=O)[C@H](N)C
• InChI: InChI=1S/C17H26N4O3S/c1-13(18)17(22)20-6-5-14-3-4-16(11-15(14)12-20)25(23,24)21-9-7-19(2)8-10-21/h3-4,11,13H,5-10,12,18H2,1-2H3/t13-/m1/s1
• InChIKey: WVKAHXOLDXGNIS-CYBMUJFWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.5530567
• LogD (pH = 7.4): -1.3111804
• Log P: -0.27343768
• 摩尔折射率: 98.0365 cm^3
• 极化性: 38.672913 Å^3
• 极化表面积: 86.95 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.56
• LOG S: -2.35
• 极化表面积: 86.95 Å^2
• 可自由旋转的化学键: 2