(5S)-5-[({[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}(pyridin-2-ylmethyl)amino)methyl]pyrrolidin-2-one

• ChemBase编号: 719304
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: n1c(cc(o1)CN(C[C@H]1NC(=O)CC1)Cc1ncccc1)C(C)C
• Canonical SMILES: O=C1CC[C@H](N1)CN(Cc1onc(c1)C(C)C)Cc1ccccn1
• InChI: InChI=1S/C18H24N4O2/c1-13(2)17-9-16(24-21-17)12-22(10-14-5-3-4-8-19-14)11-15-6-7-18(23)20-15/h3-5,8-9,13,15H,6-7,10-12H2,1-2H3,(H,20,23)/t15-/m0/s1
• InChIKey: OTKRKLFKPBWELX-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (5S)-5-[({[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}(pyridin-2-ylmethyl)amino)methyl]pyrrolidin-2-one
• IUPAC传统名: (5S)-5-({[(3-isopropyl-1,2-oxazol-5-yl)methyl](pyridin-2-ylmethyl)amino}methyl)pyrrolidin-2-one
• 别名: (5S)-5-{[[(3-isopropylisoxazol-5-yl)methyl](pyridin-2-ylmethyl)amino]methyl}pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 13.768464
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9143816
• LogD (pH = 7.4): 1.456956
• Log P: 1.4709868
• 摩尔折射率: 91.6057 cm^3
• 极化性: 35.347843 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.11
• LOG S: -1.51
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7