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

• ChemBase编号: 707475
• 分子式: C20H31N3O4S
• 平均质量: 409.54284
• 单一同位素质量: 409.20352749
• SMILES: S(=O)(=O)(N1CC(CC1)N(C)C)c1cc2CN(C(=O)COC(C)C)CCc2cc1
• Canonical SMILES: CC(OCC(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)N1CCC(C1)N(C)C)C
• InChI: InChI=1S/C20H31N3O4S/c1-15(2)27-14-20(24)22-9-7-16-5-6-19(11-17(16)12-22)28(25,26)23-10-8-18(13-23)21(3)4/h5-6,11,15,18H,7-10,12-14H2,1-4H3
• InChIKey: WUMPPOOXOSVTTO-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-(propan-2-yloxy)ethan-1-one
• IUPAC传统名: 1-{7-[3-(dimethylamino)pyrrolidin-1-ylsulfonyl]-3,4-dihydro-1H-isoquinolin-2-yl}-2-isopropoxyethanone
• 别名: 1-{[2-(isopropoxyacetyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]sulfonyl}-N,N-dimethylpyrrolidin-3-amine

理论计算性质

JChem

• Acid pKa: 19.764648
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5399356
• LogD (pH = 7.4): 0.20461866
• Log P: 0.80091614
• 摩尔折射率: 110.3393 cm^3
• 极化性: 43.36688 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.68
• LOG S: -3.62
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 5