[(2S,4R,5R)-5-(4-chlorophenyl)-1-ethyl-2-methyl-4-{[(5-methyl-1,3,4-oxadiazol-2-yl)amino]methyl}pyrrolidin-2-yl]methanol

• ChemBase编号: 578522
• 分子式: C18H25ClN4O2
• 平均质量: 364.8697
• 单一同位素质量: 364.16660374
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)Cl)CNc1oc(nn1)C)(CO)C)CC
• Canonical SMILES: CCN1[C@H]([C@H](C[C@@]1(C)CO)CNc1nnc(o1)C)c1ccc(cc1)Cl
• InChI: InChI=1S/C18H25ClN4O2/c1-4-23-16(13-5-7-15(19)8-6-13)14(9-18(23,3)11-24)10-20-17-22-21-12(2)25-17/h5-8,14,16,24H,4,9-11H2,1-3H3,(H,20,22)/t14-,16+,18+/m1/s1
• InChIKey: TXHZHISOEJTDGY-HFTRVMKXSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,4R,5R)-5-(4-chlorophenyl)-1-ethyl-2-methyl-4-{[(5-methyl-1,3,4-oxadiazol-2-yl)amino]methyl}pyrrolidin-2-yl]methanol
• IUPAC传统名: [(2S,4R,5R)-5-(4-chlorophenyl)-1-ethyl-2-methyl-4-{[(5-methyl-1,3,4-oxadiazol-2-yl)amino]methyl}pyrrolidin-2-yl]methanol
• 别名: ((2S*,4R*,5R*)-5-(4-chlorophenyl)-1-ethyl-2-methyl-4-{[(5-methyl-1,3,4-oxadiazol-2-yl)amino]methyl}pyrrolidin-2-yl)methanol

理论计算性质

JChem

• Acid pKa: 12.049823
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9570344
• LogD (pH = 7.4): 0.8166684
• Log P: 1.7145079
• 摩尔折射率: 101.0976 cm^3
• 极化性: 37.812622 Å^3
• 极化表面积: 74.42 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: 5
• 质子供体: 2
• Log P: 2.98
• LOG S: -2.52
• 极化表面积: 74.42 Å^2
• 可自由旋转的化学键: 6