1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-3-(pyridin-2-yl)propan-1-one

• ChemBase编号: 788654
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: N1(C(=O)CCc2ncccc2)C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)C(=O)CCc1ccccn1
• InChI: InChI=1S/C19H30N4O2/c1-21-8-10-22(11-9-21)12-16-13-23(14-17(16)15-24)19(25)6-5-18-4-2-3-7-20-18/h2-4,7,16-17,24H,5-6,8-15H2,1H3/t16-,17-/m1/s1
• InChIKey: ZZFAQPNBFYINOR-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-3-(pyridin-2-yl)propan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-3-(pyridin-2-yl)propan-1-one
• 别名: [(3R*,4R*)-4-[(4-methylpiperazin-1-yl)methyl]-1-(3-pyridin-2-ylpropanoyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.41734
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.685811
• LogD (pH = 7.4): -1.8914362
• Log P: -0.7464187
• 摩尔折射率: 98.9224 cm^3
• 极化性: 38.63365 Å^3
• 极化表面积: 59.91 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: -1.25
• LOG S: -0.67
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 6