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

• ChemBase编号: 526301
• 分子式: C24H33N3O
• 平均质量: 379.53832
• 单一同位素质量: 379.26236269
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCN(CC1)C)Cc1c(c2ccccc2)cccc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)Cc1ccccc1c1ccccc1
• InChI: InChI=1S/C24H33N3O/c1-25-11-13-26(14-12-25)16-22-17-27(18-23(22)19-28)15-21-9-5-6-10-24(21)20-7-3-2-4-8-20/h2-10,22-23,28H,11-19H2,1H3/t22-,23-/m1/s1
• InChIKey: AZXDSAWVGJSAEM-DHIUTWEWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.418182
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.5364337
• LogD (pH = 7.4): -0.9102753
• Log P: 2.4632335
• 摩尔折射率: 117.6578 cm^3
• 极化性: 47.22705 Å^3
• 极化表面积: 29.95 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: 4
• 质子供体: 1
• Log P: 1.8
• LOG S: -2.5
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 6