2,2-dimethyl-5-[3-(pyridin-2-yl)azetidine-1-carbonyl]thiomorpholin-3-one

• ChemBase编号: 677173
• 分子式: C15H19N3O2S
• 平均质量: 305.39526
• 单一同位素质量: 305.11979786
• SMILES: N1(C(=O)C2NC(=O)C(SC2)(C)C)CC(C1)c1ncccc1
• Canonical SMILES: O=C(C1CSC(C(=O)N1)(C)C)N1CC(C1)c1ccccn1
• InChI: InChI=1S/C15H19N3O2S/c1-15(2)14(20)17-12(9-21-15)13(19)18-7-10(8-18)11-5-3-4-6-16-11/h3-6,10,12H,7-9H2,1-2H3,(H,17,20)
• InChIKey: HNVDDXMETFEXOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-5-[3-(pyridin-2-yl)azetidine-1-carbonyl]thiomorpholin-3-one
• IUPAC传统名: 2,2-dimethyl-5-[3-(pyridin-2-yl)azetidine-1-carbonyl]thiomorpholin-3-one
• 别名: 2,2-dimethyl-5-[(3-pyridin-2-ylazetidin-1-yl)carbonyl]thiomorpholin-3-one

理论计算性质

JChem

• Acid pKa: 10.904443
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.2807328
• LogD (pH = 7.4): 0.31315583
• Log P: 0.31370875
• 摩尔折射率: 81.4505 cm^3
• 极化性: 31.887897 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: -0.67
• LOG S: -0.86
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 2