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

• ChemBase编号: 726919
• 分子式: C19H32N4O3
• 平均质量: 364.48238
• 单一同位素质量: 364.2474409
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN(CCN(C)C)C)c([nH]c(=O)cc1C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(CCN(C)C)C)C(=O)c1c(C)cc(=O)[nH]c1C
• InChI: InChI=1S/C19H32N4O3/c1-13-8-17(25)20-14(2)18(13)19(26)23-10-15(16(11-23)12-24)9-22(5)7-6-21(3)4/h8,15-16,24H,6-7,9-12H2,1-5H3,(H,20,25)/t15-,16-/m1/s1
• InChIKey: CYXBIBQYOAZAOQ-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.033376
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.066556
• LogD (pH = 7.4): -3.4504445
• Log P: -1.5354524
• 摩尔折射率: 105.6511 cm^3
• 极化性: 39.87929 Å^3
• 极化表面积: 76.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.1
• LOG S: -2.23
• 极化表面积: 79.88 Å^2
• 可自由旋转的化学键: 7