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

• ChemBase编号: 759400
• 分子式: C19H22ClN3O2
• 平均质量: 359.84988
• 单一同位素质量: 359.14005464
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)N(C)C)c2ccc(cc2)C)c(=O)[nH]cc(c1)Cl
• Canonical SMILES: CN([C@@H]1CN(C[C@H]1c1ccc(cc1)C)C(=O)c1cc(Cl)c[nH]c1=O)C
• InChI: InChI=1S/C19H22ClN3O2/c1-12-4-6-13(7-5-12)16-10-23(11-17(16)22(2)3)19(25)15-8-14(20)9-21-18(15)24/h4-9,16-17H,10-11H2,1-3H3,(H,21,24)/t16-,17+/m0/s1
• InChIKey: CGDDPNHIXNRAHK-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 9.316478
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0605927
• LogD (pH = 7.4): 0.6782562
• Log P: 1.5507723
• 摩尔折射率: 100.5897 cm^3
• 极化性: 38.03084 Å^3
• 极化表面积: 52.65 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 0.57
• LOG S: -2.31
• 极化表面积: 56.41 Å^2