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

• ChemBase编号: 316376
• 分子式: C23H28N6O
• 平均质量: 404.50802
• 单一同位素质量: 404.23245955
• SMILES: n1(c(CN2C[C@H](N3CCN(c4ncccc4)CC3)[C@H](C2)O)ccc1)c1cnccc1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCN(CC1)c1ccccn1)Cc1cccn1c1cccnc1
• InChI: InChI=1S/C23H28N6O/c30-22-18-26(16-20-6-4-10-29(20)19-5-3-8-24-15-19)17-21(22)27-11-13-28(14-12-27)23-7-1-2-9-25-23/h1-10,15,21-22,30H,11-14,16-18H2/t21-,22-/m0/s1
• InChIKey: LISWPHNLIMDORB-VXKWHMMOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.184733
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2713374
• LogD (pH = 7.4): 0.9664386
• Log P: 1.9700665
• 摩尔折射率: 128.4617 cm^3
• 极化性: 46.04555 Å^3
• 极化表面积: 60.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.77
• LOG S: -2.69
• 极化表面积: 60.66 Å^2
• 可自由旋转的化学键: 5