3-(4-{1-[2-(2-oxopyrrolidin-1-yl)ethyl]-1,2,3,6-tetrahydropyridin-4-yl}-1H-pyrazol-1-yl)-1λ6-thiolane-1,1-dione

• ChemBase编号: 382195
• 分子式: C18H26N4O3S
• 平均质量: 378.48904
• 单一同位素质量: 378.17256171
• SMILES: S1(=O)(=O)CC(n2ncc(c2)C2=CCN(CCN3C(=O)CCC3)CC2)CC1
• Canonical SMILES: O=C1CCCN1CCN1CCC(=CC1)c1cnn(c1)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C18H26N4O3S/c23-18-2-1-6-21(18)10-9-20-7-3-15(4-8-20)16-12-19-22(13-16)17-5-11-26(24,25)14-17/h3,12-13,17H,1-2,4-11,14H2
• InChIKey: WCOJOWJNQZQJPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{1-[2-(2-oxopyrrolidin-1-yl)ethyl]-1,2,3,6-tetrahydropyridin-4-yl}-1H-pyrazol-1-yl)-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-(4-{1-[2-(2-oxopyrrolidin-1-yl)ethyl]-3,6-dihydro-2H-pyridin-4-yl}pyrazol-1-yl)-1λ^6-thiolane-1,1-dione
• 别名: 1-{2-[4-[1-(1,1-dioxidotetrahydro-3-thienyl)-1H-pyrazol-4-yl]-3,6-dihydropyridin-1(2H)-yl]ethyl}pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7605329
• LogD (pH = 7.4): -0.9966051
• Log P: -0.9690945
• 摩尔折射率: 112.1097 cm^3
• 极化性: 39.34719 Å^3
• 极化表面积: 75.51 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: -1.16
• LOG S: -2.28
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 5