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

• ChemBase编号: 354865
• 分子式: C19H31N3O2S
• 平均质量: 365.53334
• 单一同位素质量: 365.21369825
• SMILES: C1([C@@](C(=O)NCCc2nc(cs2)CC)(CC[C@H]1C(=O)N(C)C)C)(C)C
• Canonical SMILES: CCc1csc(n1)CCNC(=O)[C@@]1(C)CC[C@H](C1(C)C)C(=O)N(C)C
• InChI: InChI=1S/C19H31N3O2S/c1-7-13-12-25-15(21-13)9-11-20-17(24)19(4)10-8-14(18(19,2)3)16(23)22(5)6/h12,14H,7-11H2,1-6H3,(H,20,24)/t14-,19+/m0/s1
• InChIKey: FJQYZSHPFMOYDC-IFXJQAMLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.578124
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3936603
• LogD (pH = 7.4): 2.3939037
• Log P: 2.3939068
• 摩尔折射率: 100.4098 cm^3
• 极化性: 39.187714 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 2.43
• LOG S: -3.94
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6