4-[2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetyl]-1λ6-thiomorpholine-1,1-dione

• ChemBase编号: 616635
• 分子式: C15H21N3O3S
• 平均质量: 323.41054
• 单一同位素质量: 323.13036255
• SMILES: S1(=O)(=O)CCN(C(=O)C(N2CCCC2)c2cnccc2)CC1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCCC1)N1CCS(=O)(=O)CC1
• InChI: InChI=1S/C15H21N3O3S/c19-15(18-8-10-22(20,21)11-9-18)14(17-6-1-2-7-17)13-4-3-5-16-12-13/h3-5,12,14H,1-2,6-11H2
• InChIKey: UYXJIYJYKRFEDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetyl]-1λ^6-thiomorpholine-1,1-dione
• IUPAC传统名: 4-[2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetyl]-1λ^6-thiomorpholine-1,1-dione
• 别名: 4-[3-pyridinyl(1-pyrrolidinyl)acetyl]thiomorpholine 1,1-dioxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2628969
• LogD (pH = 7.4): -0.9134245
• Log P: -0.90652645
• 摩尔折射率: 83.0321 cm^3
• 极化性: 33.32512 Å^3
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.9
• LOG S: -0.8
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 3