(1S,3R)-N1-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-1,N2,N2,3,3-pentamethylcyclopentane-1,3-dicarboxamide

• ChemBase编号: 689587
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: C1([C@@](C(=O)NCc2c(nc(cc2C)C)OC)(CC[C@H]1C(=O)N(C)C)C)(C)C
• Canonical SMILES: COc1nc(C)cc(c1CNC(=O)[C@@]1(C)CC[C@H](C1(C)C)C(=O)N(C)C)C
• InChI: InChI=1S/C21H33N3O3/c1-13-11-14(2)23-17(27-8)15(13)12-22-19(26)21(5)10-9-16(20(21,3)4)18(25)24(6)7/h11,16H,9-10,12H2,1-8H3,(H,22,26)/t16-,21+/m0/s1
• InChIKey: IQWNPMQWOWZGKF-HRAATJIYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-N1-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-1,N2,N2,3,3-pentamethylcyclopentane-1,3-dicarboxamide
• IUPAC传统名: (1S,3R)-N1-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-1,N2,N2,3,3-pentamethylcyclopentane-1,3-dicarboxamide
• 别名: (1S*,3R*)-N~1~-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-N~3~,N~3~,1,2,2-pentamethyl-1,3-cyclopentanedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.426943
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4304016
• LogD (pH = 7.4): 2.4565897
• Log P: 2.4569345
• 摩尔折射率: 106.2091 cm^3
• 极化性: 41.110657 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.7
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5