2-[(3R,4R)-3-[(4-ethylpiperazin-1-yl)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-N-methylpyridine-3-carboxamide

• ChemBase编号: 351488
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: N1(c2c(C(=O)NC)cccn2)C[C@H]([C@H](C1)CO)CN1CCN(CC1)CC
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)CC)c1ncccc1C(=O)NC
• InChI: InChI=1S/C19H31N5O2/c1-3-22-7-9-23(10-8-22)11-15-12-24(13-16(15)14-25)18-17(19(26)20-2)5-4-6-21-18/h4-6,15-16,25H,3,7-14H2,1-2H3,(H,20,26)/t15-,16-/m1/s1
• InChIKey: BTIFFWOHPQMPQI-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4R)-3-[(4-ethylpiperazin-1-yl)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-N-methylpyridine-3-carboxamide
• IUPAC传统名: 2-[(3R,4R)-3-[(4-ethylpiperazin-1-yl)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-N-methylpyridine-3-carboxamide
• 别名: 2-[(3R*,4R*)-3-[(4-ethylpiperazin-1-yl)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-N-methylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.08946
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.3120708
• LogD (pH = 7.4): -1.4707301
• Log P: -0.20943545
• 摩尔折射率: 105.2878 cm^3
• 极化性: 39.56407 Å^3
• 极化表面积: 71.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.25
• LOG S: -2.08
• 极化表面积: 71.94 Å^2
• 可自由旋转的化学键: 6