[(3R,4S)-4-[(4-methylpiperazin-1-yl)methyl]-1-(3-phenylpropyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 780347
• 分子式: C20H33N3O
• 平均质量: 331.49552
• 单一同位素质量: 331.26236269
• SMILES: [C@@H]1([C@H](CN(C1)CCCc1ccccc1)CO)CN1CCN(CC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)CCCc1ccccc1
• InChI: InChI=1S/C20H33N3O/c1-21-10-12-22(13-11-21)14-19-15-23(16-20(19)17-24)9-5-8-18-6-3-2-4-7-18/h2-4,6-7,19-20,24H,5,8-17H2,1H3/t19-,20-/m1/s1
• InChIKey: ZEIMGKMLBMUOKS-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S)-4-[(4-methylpiperazin-1-yl)methyl]-1-(3-phenylpropyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-4-[(4-methylpiperazin-1-yl)methyl]-1-(3-phenylpropyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4S*)-4-[(4-methylpiperazin-1-yl)methyl]-1-(3-phenylpropyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.4182
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.4487634
• LogD (pH = 7.4): -1.8132203
• Log P: 1.5492378
• 摩尔折射率: 101.8776 cm^3
• 极化性: 39.805885 Å^3
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.12
• LOG S: -1.57
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 7