3-chloro-5-[(3S,4R)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 575093
• 分子式: C15H22ClN3O2
• 平均质量: 311.80708
• 单一同位素质量: 311.14005464
• SMILES: N1(C(=O)c2cc(c(=O)[nH]c2)Cl)C[C@H]([C@@H](C1)N(C)C)C(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1N(C)C)C(=O)c1c[nH]c(=O)c(c1)Cl)C
• InChI: InChI=1S/C15H22ClN3O2/c1-9(2)11-7-19(8-13(11)18(3)4)15(21)10-5-12(16)14(20)17-6-10/h5-6,9,11,13H,7-8H2,1-4H3,(H,17,20)/t11-,13+/m0/s1
• InChIKey: CJZMUZXBVPQTPE-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-5-[(3S,4R)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-chloro-5-[(3S,4R)-3-(dimethylamino)-4-isopropylpyrrolidine-1-carbonyl]-1H-pyridin-2-one
• 别名: 3-chloro-5-{[(3S*,4R*)-3-(dimethylamino)-4-isopropyl-1-pyrrolidinyl]carbonyl}-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 9.466285
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.2967393
• LogD (pH = 7.4): -0.7349571
• Log P: 0.43652877
• 摩尔折射率: 84.6031 cm^3
• 极化性: 32.22775 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: -0.26
• LOG S: -2.56
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3