(1R,3S)-N1,N1,2,2,3-pentamethyl-N3-[(5-methyl-1,2-oxazol-3-yl)methyl]cyclopentane-1,3-dicarboxamide

• ChemBase编号: 492710
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: C1([C@@](C(=O)NCc2noc(c2)C)(CC[C@H]1C(=O)N(C)C)C)(C)C
• Canonical SMILES: O=C([C@@H]1CC[C@](C1(C)C)(C)C(=O)NCc1noc(c1)C)N(C)C
• InChI: InChI=1S/C17H27N3O3/c1-11-9-12(19-23-11)10-18-15(22)17(4)8-7-13(16(17,2)3)14(21)20(5)6/h9,13H,7-8,10H2,1-6H3,(H,18,22)/t13-,17+/m0/s1
• InChIKey: VSYJFLZDICCDQD-SUMWQHHRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-N1,N1,2,2,3-pentamethyl-N3-[(5-methyl-1,2-oxazol-3-yl)methyl]cyclopentane-1,3-dicarboxamide
• IUPAC传统名: (1R,3S)-N1,N1,2,2,3-pentamethyl-N3-[(5-methyl-1,2-oxazol-3-yl)methyl]cyclopentane-1,3-dicarboxamide
• 别名: (1S*,3R*)-N~3~,N~3~,1,2,2-pentamethyl-N~1~-[(5-methyl-3-isoxazolyl)methyl]-1,3-cyclopentanedicarboxamide

理论计算性质

JChem

• Acid pKa: 13.783333
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.238605
• LogD (pH = 7.4): 1.2386074
• Log P: 1.2386075
• 摩尔折射率: 88.0261 cm^3
• 极化性: 33.733818 Å^3
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.36
• LOG S: -1.85
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 4