(1R,3S)-N1,N1,2,2,3-pentamethyl-N3-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]cyclopentane-1,3-dicarboxamide

• ChemBase编号: 760022
• 分子式: C16H26N4O3
• 平均质量: 322.40264
• 单一同位素质量: 322.20049071
• SMILES: C1([C@@](C(=O)NCc2nnc(o2)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)NCc1nnc(o1)C)N(C)C
• InChI: InChI=1S/C16H26N4O3/c1-10-18-19-12(23-10)9-17-14(22)16(4)8-7-11(15(16,2)3)13(21)20(5)6/h11H,7-9H2,1-6H3,(H,17,22)/t11-,16+/m0/s1
• InChIKey: CXAXMZUXXZMFEU-MEDUHNTESA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-N1,N1,2,2,3-pentamethyl-N3-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]cyclopentane-1,3-dicarboxamide
• IUPAC传统名: (1R,3S)-N1,N1,2,2,3-pentamethyl-N3-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]cyclopentane-1,3-dicarboxamide
• 别名: (1S*,3R*)-N~3~,N~3~,1,2,2-pentamethyl-N~1~-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1,3-cyclopentanedicarboxamide

理论计算性质

JChem

• Acid pKa: 12.710799
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.22930148
• LogD (pH = 7.4): -0.22930203
• Log P: -0.22930014
• 摩尔折射率: 86.6499 cm^3
• 极化性: 32.892372 Å^3
• 极化表面积: 88.33 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: 5
• 质子供体: 1
• Log P: -0.06
• LOG S: -2.81
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 4