[(3R,4R)-1-[6-(methoxymethyl)pyridine-2-carbonyl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 789479
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: N1(C(=O)c2nc(COC)ccc2)C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• Canonical SMILES: COCc1cccc(n1)C(=O)N1C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• InChI: InChI=1S/C19H30N4O3/c1-21-6-8-22(9-7-21)10-15-11-23(12-16(15)13-24)19(25)18-5-3-4-17(20-18)14-26-2/h3-5,15-16,24H,6-14H2,1-2H3/t15-,16-/m1/s1
• InChIKey: OEASONKXDMWGOJ-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[6-(methoxymethyl)pyridine-2-carbonyl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[6-(methoxymethyl)pyridine-2-carbonyl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-1-{[6-(methoxymethyl)pyridin-2-yl]carbonyl}-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.417322
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.5588908
• LogD (pH = 7.4): -1.8026439
• Log P: -0.7019698
• 摩尔折射率: 101.3667 cm^3
• 极化性: 39.122345 Å^3
• 极化表面积: 69.14 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: 6
• 质子供体: 1
• Log P: -2.42
• LOG S: -1.09
• 极化表面积: 69.14 Å^2
• 可自由旋转的化学键: 6