(3S,4S)-1-{[3,5-dimethyl-2-(1H-pyrazol-1-yl)phenyl]methyl}-4-(piperidin-1-yl)pyrrolidin-3-ol

• ChemBase编号: 542238
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c1(c(n2nccc2)c(cc(c1)C)C)CN1C[C@@H]([C@H](C1)O)N1CCCCC1
• Canonical SMILES: Cc1cc(CN2C[C@@H]([C@H](C2)O)N2CCCCC2)c(c(c1)C)n1cccn1
• InChI: InChI=1S/C21H30N4O/c1-16-11-17(2)21(25-10-6-7-22-25)18(12-16)13-23-14-19(20(26)15-23)24-8-4-3-5-9-24/h6-7,10-12,19-20,26H,3-5,8-9,13-15H2,1-2H3/t19-,20-/m0/s1
• InChIKey: VGWSUZKDQSNPKV-PMACEKPBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{[3,5-dimethyl-2-(1H-pyrazol-1-yl)phenyl]methyl}-4-(piperidin-1-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-{[3,5-dimethyl-2-(pyrazol-1-yl)phenyl]methyl}-4-(piperidin-1-yl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-[3,5-dimethyl-2-(1H-pyrazol-1-yl)benzyl]-4-piperidin-1-ylpyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.185143
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.42335957
• LogD (pH = 7.4): 1.0770097
• Log P: 3.1542218
• 摩尔折射率: 106.8696 cm^3
• 极化性: 41.58034 Å^3
• 极化表面积: 44.53 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: 4
• 质子供体: 1
• Log P: 2.32
• LOG S: -2.76
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 4