[(3R,4S)-4-[(4-methylpiperazin-1-yl)methyl]-1-{[2-(piperidin-1-yl)pyrimidin-5-yl]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 670385
• 分子式: C21H36N6O
• 平均质量: 388.55014
• 单一同位素质量: 388.2950598
• SMILES: c1(ncc(CN2C[C@H]([C@H](C2)CO)CN2CCN(CC2)C)cn1)N1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)Cc1cnc(nc1)N1CCCCC1
• InChI: InChI=1S/C21H36N6O/c1-24-7-9-25(10-8-24)14-19-15-26(16-20(19)17-28)13-18-11-22-21(23-12-18)27-5-3-2-4-6-27/h11-12,19-20,28H,2-10,13-17H2,1H3/t19-,20-/m1/s1
• InChIKey: DYAWGHZTSMEIGK-WOJBJXKFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.4181795
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -4.7546873
• LogD (pH = 7.4): -1.3784962
• Log P: 0.52969366
• 摩尔折射率: 115.7025 cm^3
• 极化性: 43.99432 Å^3
• 极化表面积: 58.97 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: -0.11
• LOG S: -0.93
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 6