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

• ChemBase编号: 478840
• 分子式: C17H28N4O3S
• 平均质量: 368.49422
• 单一同位素质量: 368.18821178
• SMILES: C1([C@@](C(=O)NCc2nc(no2)CSC)(CC[C@H]1C(=O)N(C)C)C)(C)C
• Canonical SMILES: CSCc1noc(n1)CNC(=O)[C@@]1(C)CC[C@H](C1(C)C)C(=O)N(C)C
• InChI: InChI=1S/C17H28N4O3S/c1-16(2)11(14(22)21(4)5)7-8-17(16,3)15(23)18-9-13-19-12(10-25-6)20-24-13/h11H,7-10H2,1-6H3,(H,18,23)/t11-,17+/m0/s1
• InChIKey: ZBMKYXQWVKMRSV-APPDUMDISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.721691
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7898704
• LogD (pH = 7.4): 1.7898698
• Log P: 1.7898717
• 摩尔折射率: 99.0043 cm^3
• 极化性: 37.865047 Å^3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.58
• LOG S: -2.38
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 6