(1S,3R)-N1-[(2-ethyl-4-methyl-1,3-thiazol-5-yl)methyl]-1,N2,N2,3,3-pentamethylcyclopentane-1,3-dicarboxamide

• ChemBase编号: 581086
• 分子式: C19H31N3O2S
• 平均质量: 365.53334
• 单一同位素质量: 365.21369825
• SMILES: C1([C@@](C(=O)NCc2sc(nc2C)CC)(CC[C@H]1C(=O)N(C)C)C)(C)C
• Canonical SMILES: CCc1nc(c(s1)CNC(=O)[C@@]1(C)CC[C@H](C1(C)C)C(=O)N(C)C)C
• InChI: InChI=1S/C19H31N3O2S/c1-8-15-21-12(2)14(25-15)11-20-17(24)19(5)10-9-13(18(19,3)4)16(23)22(6)7/h13H,8-11H2,1-7H3,(H,20,24)/t13-,19+/m0/s1
• InChIKey: AGOMMCRBAOZXMU-ORAYPTAESA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 2.339216
• Log P: 2.339232
• 摩尔折射率: 100.6082 cm^3
• 极化性: 39.10719 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
• Acid pKa: 15.442841
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3379753

Provided by Chembridge

• Log P: 1.91
• LOG S: -3.5
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1