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

• ChemBase编号: 753379
• 分子式: C19H31N3O2S
• 平均质量: 365.53334
• 单一同位素质量: 365.21369825
• SMILES: C1([C@@](C(=O)NCc2nc(sc2)C(C)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)NCc1csc(n1)C(C)C)N(C)C
• InChI: InChI=1S/C19H31N3O2S/c1-12(2)15-21-13(11-25-15)10-20-17(24)19(5)9-8-14(18(19,3)4)16(23)22(6)7/h11-12,14H,8-10H2,1-7H3,(H,20,24)/t14-,19+/m0/s1
• InChIKey: PSYIFYALJOWLMO-IFXJQAMLSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-N1,N1,2,2,3-pentamethyl-N3-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}cyclopentane-1,3-dicarboxamide
• IUPAC传统名: (1S,3R)-N1-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-1,N2,N2,3,3-pentamethylcyclopentane-1,3-dicarboxamide
• 别名: (1S*,3R*)-N~1~-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N~3~,N~3~,1,2,2-pentamethyl-1,3-cyclopentanedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.131263
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6992774
• LogD (pH = 7.4): 2.6998727
• Log P: 2.6998806
• 摩尔折射率: 100.2849 cm^3
• 极化性: 39.187935 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.8
• LOG S: -3.4
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5