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

• ChemBase编号: 593129
• 分子式: C20H25ClN4O2
• 平均质量: 388.8911
• 单一同位素质量: 388.16660374
• SMILES: N1(C[C@H](N2CCN(c3ncccc3)CC2)[C@H](C1)O)Cc1c(ccc(c1)Cl)O
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCN(CC1)c1ccccn1)Cc1cc(Cl)ccc1O
• InChI: InChI=1S/C20H25ClN4O2/c21-16-4-5-18(26)15(11-16)12-23-13-17(19(27)14-23)24-7-9-25(10-8-24)20-3-1-2-6-22-20/h1-6,11,17,19,26-27H,7-10,12-14H2/t17-,19-/m0/s1
• InChIKey: RQZUPVKYXKMDKS-HKUYNNGSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.710253
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.5369902
• LogD (pH = 7.4): 1.4568889
• Log P: 1.7341369
• 摩尔折射率: 107.7744 cm^3
• 极化性: 41.417313 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: 2.33
• LOG S: -2.81
• 极化表面积: 63.07 Å^2
• 可自由旋转的化学键: 4