4-[2-(pyrrolidin-1-yl)pyrimidine-5-carbonyl]-1λ6-thiomorpholine-1,1-dione

• ChemBase编号: 347197
• 分子式: C13H18N4O3S
• 平均质量: 310.37202
• 单一同位素质量: 310.10996146
• SMILES: S1(=O)(=O)CCN(C(=O)c2cnc(nc2)N2CCCC2)CC1
• Canonical SMILES: O=C(c1cnc(nc1)N1CCCC1)N1CCS(=O)(=O)CC1
• InChI: InChI=1S/C13H18N4O3S/c18-12(16-5-7-21(19,20)8-6-16)11-9-14-13(15-10-11)17-3-1-2-4-17/h9-10H,1-8H2
• InChIKey: AZNHGMNHGQFJGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(pyrrolidin-1-yl)pyrimidine-5-carbonyl]-1λ^6-thiomorpholine-1,1-dione
• IUPAC传统名: 4-[2-(pyrrolidin-1-yl)pyrimidine-5-carbonyl]-1λ^6-thiomorpholine-1,1-dione
• 别名: 4-[(2-pyrrolidin-1-ylpyrimidin-5-yl)carbonyl]thiomorpholine 1,1-dioxide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.79934335
• LogD (pH = 7.4): -0.7992887
• Log P: -0.799288
• 摩尔折射率: 79.1115 cm^3
• 极化性: 30.074202 Å^3
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.11
• LOG S: -1.83
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 2