2-chloro-3-{[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl}-9-methyl-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase编号: 847305
• 分子式: C17H23ClN4O2
• 平均质量: 350.84312
• 单一同位素质量: 350.15095368
• SMILES: c1(c(=O)n2c(nc1Cl)c(ccc2)C)CN1C[C@@H](C[C@H]1CO)N(C)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN1Cc1c(Cl)nc2n(c1=O)cccc2C)N(C)C
• InChI: InChI=1S/C17H23ClN4O2/c1-11-5-4-6-22-16(11)19-15(18)14(17(22)24)9-21-8-12(20(2)3)7-13(21)10-23/h4-6,12-13,23H,7-10H2,1-3H3/t12-,13+/m1/s1
• InChIKey: SNGDSVIMZGAVGU-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-3-{[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl}-9-methyl-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC传统名: 2-chloro-3-{[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl}-9-methylpyrido[1,2-a]pyrimidin-4-one
• 别名: 2-chloro-3-{[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl}-9-methyl-4H-pyrido[1,2-a]pyrimidin-4-one

理论计算性质

JChem

• Acid pKa: 15.109126
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5454113
• LogD (pH = 7.4): -1.0104849
• Log P: 0.76296526
• 摩尔折射率: 106.5432 cm^3
• 极化性: 36.601353 Å^3
• 极化表面积: 59.38 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: 5
• 质子供体: 1
• Log P: 0.46
• LOG S: -2.15
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 4