N-[3-(cyclohexyloxy)propyl]-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 473237
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1(C(=O)CC(C1)C(=O)NCCCOC1CCCCC1)Cc1cnccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1cccnc1)NCCCOC1CCCCC1
• InChI: InChI=1S/C20H29N3O3/c24-19-12-17(15-23(19)14-16-6-4-9-21-13-16)20(25)22-10-5-11-26-18-7-2-1-3-8-18/h4,6,9,13,17-18H,1-3,5,7-8,10-12,14-15H2,(H,22,25)
• InChIKey: XYXFHHAFQHEJHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(cyclohexyloxy)propyl]-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-[3-(cyclohexyloxy)propyl]-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-[3-(cyclohexyloxy)propyl]-5-oxo-1-(3-pyridinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.548492
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6862333
• LogD (pH = 7.4): 0.75749797
• Log P: 0.75850767
• 摩尔折射率: 99.3382 cm^3
• 极化性: 38.712193 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.78
• LOG S: -1.19
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 8