2-[(3R,4R)-3-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-N,N-dimethylpyridine-3-carboxamide

• ChemBase编号: 832532
• 分子式: C19H33N5O2
• 平均质量: 363.49762
• 单一同位素质量: 363.26342532
• SMILES: N1(c2c(C(=O)N(C)C)cccn2)C[C@H]([C@H](C1)CO)CN(CCN(C)C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(CCN(C)C)C)c1ncccc1C(=O)N(C)C
• InChI: InChI=1S/C19H33N5O2/c1-21(2)9-10-23(5)11-15-12-24(13-16(15)14-25)18-17(7-6-8-20-18)19(26)22(3)4/h6-8,15-16,25H,9-14H2,1-5H3/t15-,16-/m1/s1
• InChIKey: GEGKHDFBPFNFJD-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4R)-3-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-N,N-dimethylpyridine-3-carboxamide
• IUPAC传统名: 2-[(3R,4R)-3-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-N,N-dimethylpyridine-3-carboxamide
• 别名: 2-[(3R*,4R*)-3-{[[2-(dimethylamino)ethyl](methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-N,N-dimethylnicotinamide

理论计算性质

JChem

• Acid pKa: 15.417404
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.025852
• LogD (pH = 7.4): -2.291326
• Log P: -0.1710424
• 摩尔折射率: 107.4049 cm^3
• 极化性: 40.289425 Å^3
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.61
• LOG S: -1.78
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 8