1-(methoxymethyl)-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-3-ylmethyl)cyclobutane-1-carboxamide

• ChemBase编号: 443869
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: C(=O)(N(Cc1cnccc1)C[C@H]1NC(=O)CC1)C1(COC)CCC1
• Canonical SMILES: COCC1(CCC1)C(=O)N(Cc1cccnc1)C[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C18H25N3O3/c1-24-13-18(7-3-8-18)17(23)21(11-14-4-2-9-19-10-14)12-15-5-6-16(22)20-15/h2,4,9-10,15H,3,5-8,11-13H2,1H3,(H,20,22)/t15-/m0/s1
• InChIKey: KBCSGGGBFGGUOL-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(methoxymethyl)-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-3-ylmethyl)cyclobutane-1-carboxamide
• IUPAC传统名: 1-(methoxymethyl)-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-3-ylmethyl)cyclobutane-1-carboxamide
• 别名: 1-(methoxymethyl)-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-3-ylmethyl)cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.163286
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.30295825
• LogD (pH = 7.4): 0.37422216
• Log P: 0.37523186
• 摩尔折射率: 89.7012 cm^3
• 极化性: 35.038025 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: -1.6
• LOG S: -0.26
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7