methyl 4-{[(3S,4S)-3-hydroxy-4-[4-(pyridin-2-yl)piperazin-1-yl]pyrrolidin-1-yl]methyl}benzoate

• ChemBase编号: 644802
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: [C@@H]1(N2CCN(c3ncccc3)CC2)[C@H](CN(C1)Cc1ccc(C(=O)OC)cc1)O
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1C[C@@H]([C@H](C1)N1CCN(CC1)c1ccccn1)O
• InChI: InChI=1S/C22H28N4O3/c1-29-22(28)18-7-5-17(6-8-18)14-24-15-19(20(27)16-24)25-10-12-26(13-11-25)21-4-2-3-9-23-21/h2-9,19-20,27H,10-16H2,1H3/t19-,20-/m0/s1
• InChIKey: UGCLFZQIOARPDV-PMACEKPBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.18481
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.82184535
• LogD (pH = 7.4): 1.2984257
• Log P: 2.3096962
• 摩尔折射率: 113.014 cm^3
• 极化性: 43.368896 Å^3
• 极化表面积: 69.14 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: 6
• 质子供体: 1
• Log P: 2.0
• LOG S: -2.96
• 极化表面积: 69.14 Å^2
• 可自由旋转的化学键: 5