5-chloro-3-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-4,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 436142
• 分子式: C16H24ClN3O3
• 平均质量: 341.83306
• 单一同位素质量: 341.15061932
• SMILES: c1(c(c(c([nH]c1=O)C)Cl)C)C(=O)N1C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)C(=O)c1c(=O)[nH]c(c(c1C)Cl)C
• InChI: InChI=1S/C16H24ClN3O3/c1-9-13(15(22)18-10(2)14(9)17)16(23)20-6-11(5-19(3)4)12(7-20)8-21/h11-12,21H,5-8H2,1-4H3,(H,18,22)/t11-,12-/m1/s1
• InChIKey: IMXBKOONXUZMIM-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-3-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-4,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-chloro-3-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-4,6-dimethyl-1H-pyridin-2-one
• 别名: 5-chloro-3-{[(3R*,4R*)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)-1-pyrrolidinyl]carbonyl}-4,6-dimethyl-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 9.8015175
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.0380898
• LogD (pH = 7.4): -2.5533328
• Log P: -1.2341439
• 摩尔折射率: 92.4233 cm^3
• 极化性: 34.70844 Å^3
• 极化表面积: 72.88 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: 4
• 质子供体: 2
• Log P: -1.15
• LOG S: -2.02
• 极化表面积: 76.64 Å^2
• 可自由旋转的化学键: 4