[(3R,4R)-1-[(5-ethylpyridin-2-yl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 857174
• 分子式: C19H32N4O
• 平均质量: 332.48358
• 单一同位素质量: 332.25761166
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCN(CC1)C)Cc1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)CN1C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• InChI: InChI=1S/C19H32N4O/c1-3-16-4-5-19(20-10-16)14-23-12-17(18(13-23)15-24)11-22-8-6-21(2)7-9-22/h4-5,10,17-18,24H,3,6-9,11-15H2,1-2H3/t17-,18-/m1/s1
• InChIKey: FGGZRVLBDGGAIK-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[(5-ethylpyridin-2-yl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[(5-ethylpyridin-2-yl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-1-[(5-ethylpyridin-2-yl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.418179
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.3863535
• LogD (pH = 7.4): -1.0521218
• Log P: 0.63779753
• 摩尔折射率: 99.4847 cm^3
• 极化性: 38.88274 Å^3
• 极化表面积: 42.84 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: 1
• Log P: -0.46
• LOG S: 0.48
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 6