(3S,4S)-1-[(2-hydroxy-3,5-dimethylphenyl)methyl]-4-[4-(pyridin-2-yl)piperazin-1-yl]pyrrolidin-3-ol

• ChemBase编号: 361865
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c1(c(c(cc(c1)C)C)O)CN1C[C@H](N2CCN(c3ncccc3)CC2)[C@H](C1)O
• Canonical SMILES: Cc1cc(CN2C[C@@H]([C@H](C2)O)N2CCN(CC2)c2ccccn2)c(c(c1)C)O
• InChI: InChI=1S/C22H30N4O2/c1-16-11-17(2)22(28)18(12-16)13-24-14-19(20(27)15-24)25-7-9-26(10-8-25)21-5-3-4-6-23-21/h3-6,11-12,19-20,27-28H,7-10,13-15H2,1-2H3/t19-,20-/m0/s1
• InChIKey: BRMNRTJJPKMOME-PMACEKPBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[(2-hydroxy-3,5-dimethylphenyl)methyl]-4-[4-(pyridin-2-yl)piperazin-1-yl]pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-[(2-hydroxy-3,5-dimethylphenyl)methyl]-4-[4-(pyridin-2-yl)piperazin-1-yl]pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-(2-hydroxy-3,5-dimethylbenzyl)-4-[4-(2-pyridinyl)-1-piperazinyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 8.893366
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.7006986
• LogD (pH = 7.4): 1.0478283
• Log P: 2.2734787
• 摩尔折射率: 113.052 cm^3
• 极化性: 43.084206 Å^3
• 极化表面积: 63.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.26
• LOG S: -3.1
• 极化表面积: 63.07 Å^2
• 可自由旋转的化学键: 4