(1S,3R)-N1-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-1,N2,N2,3,3-pentamethylcyclopentane-1,3-dicarboxamide

• ChemBase编号: 843100
• 分子式: C18H31N5O2
• 平均质量: 349.47104
• 单一同位素质量: 349.24777526
• SMILES: C1([C@@](C(=O)NCCc2n(cnn2)CC)(CC[C@H]1C(=O)N(C)C)C)(C)C
• Canonical SMILES: CCn1cnnc1CCNC(=O)[C@@]1(C)CC[C@H](C1(C)C)C(=O)N(C)C
• InChI: InChI=1S/C18H31N5O2/c1-7-23-12-20-21-14(23)9-11-19-16(25)18(4)10-8-13(17(18,2)3)15(24)22(5)6/h12-13H,7-11H2,1-6H3,(H,19,25)/t13-,18+/m0/s1
• InChIKey: CFJVFPGAQDBCAR-SCLBCKFNSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-N1-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-1,N2,N2,3,3-pentamethylcyclopentane-1,3-dicarboxamide
• IUPAC传统名: (1S,3R)-N1-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-1,N2,N2,3,3-pentamethylcyclopentane-1,3-dicarboxamide
• 别名: (1S*,3R*)-N~1~-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-N~3~,N~3~,1,2,2-pentamethyl-1,3-cyclopentanedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.63216
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.40460715
• LogD (pH = 7.4): 0.40476844
• Log P: 0.4047705
• 摩尔折射率: 98.7993 cm^3
• 极化性: 37.357327 Å^3
• 极化表面积: 80.12 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: 4
• 质子供体: 1
• Log P: 0.26
• LOG S: -3.28
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6