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

• ChemBase编号: 569458
• 分子式: C21H25N3O3S
• 平均质量: 399.5065
• 单一同位素质量: 399.16166268
• SMILES: S(=O)(=O)(N1c2c(CCC1)cccc2)c1cc2CN(C(=O)CCN)CCc2cc1
• Canonical SMILES: NCCC(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)N1CCCc2c1cccc2
• InChI: InChI=1S/C21H25N3O3S/c22-11-9-21(25)23-13-10-16-7-8-19(14-18(16)15-23)28(26,27)24-12-3-5-17-4-1-2-6-20(17)24/h1-2,4,6-8,14H,3,5,9-13,15,22H2
• InChIKey: YDWAFMUWNCKFNM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2439436
• LogD (pH = 7.4): -0.02120185
• Log P: 1.6901069
• 摩尔折射率: 109.8801 cm^3
• 极化性: 43.03013 Å^3
• 极化表面积: 83.71 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: 4
• 质子供体: 1
• Log P: 1.53
• LOG S: -3.42
• 极化表面积: 83.71 Å^2
• 可自由旋转的化学键: 3