(1S,3R)-N1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-1,N2,N2,3,3-pentamethylcyclopentane-1,3-dicarboxamide

• ChemBase编号: 411076
• 分子式: C20H34N4O2
• 平均质量: 362.50956
• 单一同位素质量: 362.26817635
• SMILES: C1([C@@](C(=O)NCCCn2nc(cc2C)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)NCCCn1nc(cc1C)C)N(C)C
• InChI: InChI=1S/C20H34N4O2/c1-14-13-15(2)24(22-14)12-8-11-21-18(26)20(5)10-9-16(19(20,3)4)17(25)23(6)7/h13,16H,8-12H2,1-7H3,(H,21,26)/t16-,20+/m0/s1
• InChIKey: OCWZQZDPFOFWHP-OXJNMPFZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-N1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-1,N2,N2,3,3-pentamethylcyclopentane-1,3-dicarboxamide
• IUPAC传统名: (1S,3R)-N1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1,N2,N2,3,3-pentamethylcyclopentane-1,3-dicarboxamide
• 别名: (1S*,3R*)-N~1~-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-N~3~,N~3~,1,2,2-pentamethyl-1,3-cyclopentanedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.810653
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4859668
• LogD (pH = 7.4): 1.4889894
• Log P: 1.489028
• 摩尔折射率: 114.943 cm^3
• 极化性: 39.975975 Å^3
• 极化表面积: 67.23 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: 1.64
• LOG S: -3.24
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6