(5S)-5-[({[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]methyl}(pyridin-4-ylmethyl)amino)methyl]pyrrolidin-2-one

• ChemBase编号: 477207
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: n1c(onc1CC1CC1)CN(C[C@H]1NC(=O)CC1)Cc1ccncc1
• Canonical SMILES: O=C1CC[C@H](N1)CN(Cc1onc(n1)CC1CC1)Cc1ccncc1
• InChI: InChI=1S/C18H23N5O2/c24-17-4-3-15(20-17)11-23(10-14-5-7-19-8-6-14)12-18-21-16(22-25-18)9-13-1-2-13/h5-8,13,15H,1-4,9-12H2,(H,20,24)/t15-/m0/s1
• InChIKey: NRWYGJXOLQNZFO-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (5S)-5-[({[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]methyl}(pyridin-4-ylmethyl)amino)methyl]pyrrolidin-2-one
• IUPAC传统名: (5S)-5-[({[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]methyl}(pyridin-4-ylmethyl)amino)methyl]pyrrolidin-2-one
• 别名: (5S)-5-{[{[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]methyl}(4-pyridinylmethyl)amino]methyl}-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 13.464315
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6197159
• LogD (pH = 7.4): 1.1111442
• Log P: 1.1229008
• 摩尔折射率: 93.5573 cm^3
• 极化性: 35.608006 Å^3
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.16
• LOG S: -0.49
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 8