(3S,4S)-1-[(4-methoxy-3-methylphenyl)methyl]-4-[4-(pyridin-2-yl)piperazin-1-yl]pyrrolidin-3-ol

• ChemBase编号: 424109
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: [C@@H]1(N2CCN(c3ncccc3)CC2)[C@H](CN(C1)Cc1cc(c(cc1)OC)C)O
• Canonical SMILES: COc1ccc(cc1C)CN1C[C@@H]([C@H](C1)N1CCN(CC1)c1ccccn1)O
• InChI: InChI=1S/C22H30N4O2/c1-17-13-18(6-7-21(17)28-2)14-24-15-19(20(27)16-24)25-9-11-26(12-10-25)22-5-3-4-8-23-22/h3-8,13,19-20,27H,9-12,14-16H2,1-2H3/t19-,20-/m0/s1
• InChIKey: RLLXRORMWDEMML-PMACEKPBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.184821
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.622085
• LogD (pH = 7.4): 1.4795622
• Log P: 2.6619694
• 摩尔折射率: 112.4931 cm^3
• 极化性: 43.234726 Å^3
• 极化表面积: 52.07 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: 5
• 质子供体: 1
• Log P: 2.45
• LOG S: -2.91
• 极化表面积: 52.07 Å^2
• 可自由旋转的化学键: 4