5-chloro-3-{3-[(dimethylamino)methyl]-3-hydroxypyrrolidine-1-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 430798
• 分子式: C13H18ClN3O3
• 平均质量: 299.75332
• 单一同位素质量: 299.10366913
• SMILES: c1(C(=O)N2CC(CC2)(CN(C)C)O)c(=O)[nH]cc(c1)Cl
• Canonical SMILES: CN(CC1(O)CCN(C1)C(=O)c1cc(Cl)c[nH]c1=O)C
• InChI: InChI=1S/C13H18ClN3O3/c1-16(2)7-13(20)3-4-17(8-13)12(19)10-5-9(14)6-15-11(10)18/h5-6,20H,3-4,7-8H2,1-2H3,(H,15,18)
• InChIKey: WSONDGJRVRYXCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-3-{3-[(dimethylamino)methyl]-3-hydroxypyrrolidine-1-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-chloro-3-{3-[(dimethylamino)methyl]-3-hydroxypyrrolidine-1-carbonyl}-1H-pyridin-2-one
• 别名: 5-chloro-3-({3-[(dimethylamino)methyl]-3-hydroxy-1-pyrrolidinyl}carbonyl)-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 9.432863
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.236853
• LogD (pH = 7.4): -2.639147
• Log P: -1.5038469
• 摩尔折射率: 77.219 cm^3
• 极化性: 29.219553 Å^3
• 极化表面积: 72.88 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: 4
• 质子供体: 2
• Log P: -2.33
• LOG S: -0.71
• 极化表面积: 76.64 Å^2
• 可自由旋转的化学键: 3