1-({1-[6-(3-hydroxyazetidin-1-yl)pyridine-3-carbonyl]piperidin-4-yl}methyl)pyrrolidin-2-one

• ChemBase编号: 856518
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: N1(c2ncc(C(=O)N3CCC(CN4C(=O)CCC4)CC3)cc2)CC(C1)O
• Canonical SMILES: OC1CN(C1)c1ccc(cn1)C(=O)N1CCC(CC1)CN1CCCC1=O
• InChI: InChI=1S/C19H26N4O3/c24-16-12-23(13-16)17-4-3-15(10-20-17)19(26)21-8-5-14(6-9-21)11-22-7-1-2-18(22)25/h3-4,10,14,16,24H,1-2,5-9,11-13H2
• InChIKey: CVKMTYONJNSHTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({1-[6-(3-hydroxyazetidin-1-yl)pyridine-3-carbonyl]piperidin-4-yl}methyl)pyrrolidin-2-one
• IUPAC传统名: 1-({1-[6-(3-hydroxyazetidin-1-yl)pyridine-3-carbonyl]piperidin-4-yl}methyl)pyrrolidin-2-one
• 别名: 1-[(1-{[6-(3-hydroxyazetidin-1-yl)pyridin-3-yl]carbonyl}piperidin-4-yl)methyl]pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 14.76051
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.1828717
• LogD (pH = 7.4): -0.1055757
• Log P: -0.10448851
• 摩尔折射率: 98.9441 cm^3
• 极化性: 37.028393 Å^3
• 极化表面积: 76.98 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: 1
• Log P: -1.51
• LOG S: -1.83
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 4