1-(7-{[3-(dimethylamino)pyrrolidin-1-yl]sulfonyl}-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-methylpropan-1-one

• ChemBase编号: 493741
• 分子式: C19H29N3O3S
• 平均质量: 379.51686
• 单一同位素质量: 379.1929628
• SMILES: S(=O)(=O)(N1CC(CC1)N(C)C)c1cc2CN(C(=O)C(C)C)CCc2cc1
• Canonical SMILES: CN(C1CCN(C1)S(=O)(=O)c1ccc2c(c1)CN(CC2)C(=O)C(C)C)C
• InChI: InChI=1S/C19H29N3O3S/c1-14(2)19(23)21-9-7-15-5-6-18(11-16(15)12-21)26(24,25)22-10-8-17(13-22)20(3)4/h5-6,11,14,17H,7-10,12-13H2,1-4H3
• InChIKey: VAVCIVGGLAEPLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(7-{[3-(dimethylamino)pyrrolidin-1-yl]sulfonyl}-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-methylpropan-1-one
• IUPAC传统名: 1-{7-[3-(dimethylamino)pyrrolidin-1-ylsulfonyl]-3,4-dihydro-1H-isoquinolin-2-yl}-2-methylpropan-1-one
• 别名: 1-[(2-isobutyryl-1,2,3,4-tetrahydroisoquinolin-7-yl)sulfonyl]-N,N-dimethylpyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.89567506
• LogD (pH = 7.4): 0.84887934
• Log P: 1.4451768
• 摩尔折射率: 103.9199 cm^3
• 极化性: 40.818787 Å^3
• 极化表面积: 60.93 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: 0
• Log P: 1.78
• LOG S: -3.49
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 3