(1S,3R)-N1-{[5-(2-methoxyethyl)-1,2,4-oxadiazol-3-yl]methyl}-1,N2,N2,3,3-pentamethylcyclopentane-1,3-dicarboxamide

• ChemBase编号: 843902
• 分子式: C18H30N4O4
• 平均质量: 366.4552
• 单一同位素质量: 366.22670546
• SMILES: C1([C@@](C(=O)NCc2nc(on2)CCOC)(CC[C@H]1C(=O)N(C)C)C)(C)C
• Canonical SMILES: COCCc1onc(n1)CNC(=O)[C@@]1(C)CC[C@H](C1(C)C)C(=O)N(C)C
• InChI: InChI=1S/C18H30N4O4/c1-17(2)12(15(23)22(4)5)7-9-18(17,3)16(24)19-11-13-20-14(26-21-13)8-10-25-6/h12H,7-11H2,1-6H3,(H,19,24)/t12-,18+/m0/s1
• InChIKey: IJECQOFVLQDFEQ-KPZWWZAWSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-N1-{[5-(2-methoxyethyl)-1,2,4-oxadiazol-3-yl]methyl}-1,N2,N2,3,3-pentamethylcyclopentane-1,3-dicarboxamide
• IUPAC传统名: (1S,3R)-N1-{[5-(2-methoxyethyl)-1,2,4-oxadiazol-3-yl]methyl}-1,N2,N2,3,3-pentamethylcyclopentane-1,3-dicarboxamide
• 别名: (1S*,3R*)-N~1~-{[5-(2-methoxyethyl)-1,2,4-oxadiazol-3-yl]methyl}-N~3~,N~3~,1,2,2-pentamethyl-1,3-cyclopentanedicarboxamide

理论计算性质

JChem

• Acid pKa: 12.895207
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1993561
• LogD (pH = 7.4): 1.1993561
• Log P: 1.1993573
• 摩尔折射率: 97.6769 cm^3
• 极化性: 37.283703 Å^3
• 极化表面积: 97.56 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: 6
• 质子供体: 1
• Log P: -0.05
• LOG S: -3.14
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 7