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

• ChemBase编号: 762530
• 分子式: C18H30N4O3
• 平均质量: 350.4558
• 单一同位素质量: 350.23179084
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN(CCN(C)C)C)cn(c(=O)cc1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(CCN(C)C)C)C(=O)c1ccc(=O)n(c1)C
• InChI: InChI=1S/C18H30N4O3/c1-19(2)7-8-20(3)9-15-11-22(12-16(15)13-23)18(25)14-5-6-17(24)21(4)10-14/h5-6,10,15-16,23H,7-9,11-13H2,1-4H3/t15-,16-/m1/s1
• InChIKey: UYSJPBBDRWOTED-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]-1-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-[(3R,4R)-3-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-1-methylpyridin-2-one
• 别名: 5-{[(3R*,4R*)-3-{[[2-(dimethylamino)ethyl](methyl)amino]methyl}-4-(hydroxymethyl)-1-pyrrolidinyl]carbonyl}-1-methyl-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.2884517
• LogD (pH = 7.4): -3.6726398
• Log P: -1.6111083
• 摩尔折射率: 100.4467 cm^3
• 极化性: 38.040634 Å^3
• 极化表面积: 67.33 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: 1
• Log P: -1.93
• LOG S: -1.42
• 极化表面积: 69.02 Å^2
• 可自由旋转的化学键: 7