3-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidine-1-carbonyl]-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase编号: 701958
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)N1C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)c1cnc2n(c1=O)cccc2
• InChI: InChI=1S/C22H24N4O2/c1-15-7-9-16(10-8-15)18-13-25(14-19(18)24(2)3)21(27)17-12-23-20-6-4-5-11-26(20)22(17)28/h4-12,18-19H,13-14H2,1-3H3/t18-,19+/m0/s1
• InChIKey: AYNSFECJGVNWMK-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.050829
• LogD (pH = 7.4): 0.6925356
• Log P: 1.8591142
• 摩尔折射率: 110.7573 cm^3
• 极化性: 41.474953 Å^3
• 极化表面积: 56.22 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: 0
• Log P: 1.16
• LOG S: -2.94
• 极化表面积: 57.92 Å^2
• 可自由旋转的化学键: 3