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

• ChemBase编号: 467834
• 分子式: C17H28N4O3
• 平均质量: 336.42922
• 单一同位素质量: 336.21614078
• SMILES: N1(C(=O)c2c(nccc2)O)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)C(=O)c1cccnc1O
• InChI: InChI=1S/C17H28N4O3/c1-19(2)7-8-20(3)9-13-10-21(11-14(13)12-22)17(24)15-5-4-6-18-16(15)23/h4-6,13-14,22H,7-12H2,1-3H3,(H,18,23)/t13-,14-/m1/s1
• InChIKey: APQVTUWRUYHSJU-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4R)-3-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-4-(hydroxymethyl)pyrrolidine-1-carbonyl]pyridin-2-ol
• IUPAC传统名: 3-[(3R,4R)-3-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-4-(hydroxymethyl)pyrrolidine-1-carbonyl]pyridin-2-ol
• 别名: 3-{[(3R*,4R*)-3-{[[2-(dimethylamino)ethyl](methyl)amino]methyl}-4-(hydroxymethyl)-1-pyrrolidinyl]carbonyl}-2-pyridinol

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 10.125456
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.6073003
• LogD (pH = 7.4): -1.9849813
• Log P: -0.32063118
• 摩尔折射率: 94.9572 cm^3
• 极化性: 36.08934 Å^3
• 极化表面积: 80.14 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 2
• Log P: -2.17
• LOG S: -1.11
• 极化表面积: 80.14 Å^2