[(3R,4R)-4-[(4-ethylpiperazin-1-yl)methyl]-1-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 716790
• 分子式: C21H33N5O
• 平均质量: 371.51962
• 单一同位素质量: 371.2685107
• SMILES: c1(n2c(nc1C)cccc2)CN1C[C@H]([C@H](C1)CO)CN1CCN(CC1)CC
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)CC)Cc1c(C)nc2n1cccc2
• InChI: InChI=1S/C21H33N5O/c1-3-23-8-10-24(11-9-23)12-18-13-25(14-19(18)16-27)15-20-17(2)22-21-6-4-5-7-26(20)21/h4-7,18-19,27H,3,8-16H2,1-2H3/t18-,19-/m1/s1
• InChIKey: YISYHLCFOSTLSS-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(4-ethylpiperazin-1-yl)methyl]-1-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(4-ethylpiperazin-1-yl)methyl]-1-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-[(4-ethylpiperazin-1-yl)methyl]-1-[(2-methylimidazo[1,2-a]pyridin-3-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): -6.1056876
• LogD (pH = 7.4): -2.6596622
• Log P: 0.010490892
• 摩尔折射率: 111.6176 cm^3
• 极化性: 42.735817 Å^3
• 极化表面积: 47.25 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: 0.16
• LOG S: -1.04
• 极化表面积: 47.25 Å^2
• 可自由旋转的化学键: 6