2-cyclopentanecarbonyl-7-{[2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl}-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 785690
• 分子式: C21H30N2O4S
• 平均质量: 406.5389
• 单一同位素质量: 406.19262845
• SMILES: S(=O)(=O)(N1C(COC)CCC1)c1cc2CN(C(=O)C3CCCC3)CCc2cc1
• Canonical SMILES: COCC1CCCN1S(=O)(=O)c1ccc2c(c1)CN(CC2)C(=O)C1CCCC1
• InChI: InChI=1S/C21H30N2O4S/c1-27-15-19-7-4-11-23(19)28(25,26)20-9-8-16-10-12-22(14-18(16)13-20)21(24)17-5-2-3-6-17/h8-9,13,17,19H,2-7,10-12,14-15H2,1H3
• InChIKey: BPVADQYPDXEKHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentanecarbonyl-7-{[2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-cyclopentanecarbonyl-7-[2-(methoxymethyl)pyrrolidin-1-ylsulfonyl]-3,4-dihydro-1H-isoquinoline
• 别名: 2-(cyclopentylcarbonyl)-7-{[2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl}-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3223305
• LogD (pH = 7.4): 2.322331
• Log P: 2.322331
• 摩尔折射率: 108.9887 cm^3
• 极化性: 42.95304 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.41
• LOG S: -4.22
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4