(3S,4S)-1-{[4-(2-methylpropyl)phenyl]methyl}-4-[4-(pyridin-2-yl)piperazin-1-yl]pyrrolidin-3-ol

• ChemBase编号: 859656
• 分子式: C24H34N4O
• 平均质量: 394.55296
• 单一同位素质量: 394.27326173
• SMILES: [C@@H]1(N2CCN(c3ncccc3)CC2)[C@H](CN(C1)Cc1ccc(CC(C)C)cc1)O
• Canonical SMILES: CC(Cc1ccc(cc1)CN1C[C@@H]([C@H](C1)N1CCN(CC1)c1ccccn1)O)C
• InChI: InChI=1S/C24H34N4O/c1-19(2)15-20-6-8-21(9-7-20)16-26-17-22(23(29)18-26)27-11-13-28(14-12-27)24-5-3-4-10-25-24/h3-10,19,22-23,29H,11-18H2,1-2H3/t22-,23-/m0/s1
• InChIKey: DXVFWCPUZKZJSK-GOTSBHOMSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{[4-(2-methylpropyl)phenyl]methyl}-4-[4-(pyridin-2-yl)piperazin-1-yl]pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-{[4-(2-methylpropyl)phenyl]methyl}-4-[4-(pyridin-2-yl)piperazin-1-yl]pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-(4-isobutylbenzyl)-4-[4-(2-pyridinyl)-1-piperazinyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.18484
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.55805326
• LogD (pH = 7.4): 2.6124377
• Log P: 3.995797
• 摩尔折射率: 119.7805 cm^3
• 极化性: 46.26071 Å^3
• 极化表面积: 42.84 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: 3.99
• LOG S: -3.73
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 5