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

• ChemBase编号: 428444
• 分子式: C21H33N3O3S
• 平均质量: 407.57002
• 单一同位素质量: 407.22426293
• SMILES: S(=O)(=O)(N1CC(CC1)N(C)C)c1cc2CN(C(=O)CCCCC)CCc2cc1
• Canonical SMILES: CCCCCC(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)N1CCC(C1)N(C)C
• InChI: InChI=1S/C21H33N3O3S/c1-4-5-6-7-21(25)23-12-10-17-8-9-20(14-18(17)15-23)28(26,27)24-13-11-19(16-24)22(2)3/h8-9,14,19H,4-7,10-13,15-16H2,1-3H3
• InChIKey: JQHHWVDBFJQJRV-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)hexan-1-one
• IUPAC传统名: 1-{7-[3-(dimethylamino)pyrrolidin-1-ylsulfonyl]-3,4-dihydro-1H-isoquinolin-2-yl}hexan-1-one
• 别名: 1-[(2-hexanoyl-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): -0.10495533
• LogD (pH = 7.4): 1.6395991
• Log P: 2.2358966
• 摩尔折射率: 113.1484 cm^3
• 极化性: 44.496532 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.03
• LOG S: -4.76
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 6