[(3R,4R)-1-[2-chloro-5-(1H-pyrazol-1-yl)benzoyl]-4-[(dimethylamino)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 596418
• 分子式: C18H23ClN4O2
• 平均质量: 362.85382
• 单一同位素质量: 362.15095368
• SMILES: N1(C(=O)c2cc(n3nccc3)ccc2Cl)C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)C(=O)c1cc(ccc1Cl)n1cccn1
• InChI: InChI=1S/C18H23ClN4O2/c1-21(2)9-13-10-22(11-14(13)12-24)18(25)16-8-15(4-5-17(16)19)23-7-3-6-20-23/h3-8,13-14,24H,9-12H2,1-2H3/t13-,14-/m1/s1
• InChIKey: OTUFVOKMCOBOCA-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[2-chloro-5-(1H-pyrazol-1-yl)benzoyl]-4-[(dimethylamino)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[2-chloro-5-(pyrazol-1-yl)benzoyl]-4-[(dimethylamino)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-1-[2-chloro-5-(1H-pyrazol-1-yl)benzoyl]-4-[(dimethylamino)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2781527
• LogD (pH = 7.4): -0.7953574
• Log P: 1.0153472
• 摩尔折射率: 99.9671 cm^3
• 极化性: 38.27089 Å^3
• 极化表面积: 61.6 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: 4
• 质子供体: 1
• Log P: 0.4
• LOG S: -2.19
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5