[(2S)-1-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)pyrrolidin-2-yl]methanol

• ChemBase编号: 596743
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(nc(on1)CN1[C@H](CO)CCC1)C1(c2ccc(cc2)C)CCCC1
• Canonical SMILES: OC[C@@H]1CCCN1Cc1onc(n1)C1(CCCC1)c1ccc(cc1)C
• InChI: InChI=1S/C20H27N3O2/c1-15-6-8-16(9-7-15)20(10-2-3-11-20)19-21-18(25-22-19)13-23-12-4-5-17(23)14-24/h6-9,17,24H,2-5,10-14H2,1H3/t17-/m0/s1
• InChIKey: HRJAFAOVZOZKTC-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: [(2S)-1-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)pyrrolidin-2-yl]methanol
• IUPAC传统名: [(2S)-1-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)pyrrolidin-2-yl]methanol
• 别名: [(2S)-1-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)-2-pyrrolidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.111805
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5681612
• LogD (pH = 7.4): 3.8389618
• Log P: 3.950386
• 摩尔折射率: 109.4045 cm^3
• 极化性: 37.65283 Å^3
• 极化表面积: 62.39 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: 3.44
• LOG S: -3.37
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 5