N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}-3-[5-oxo-2-(thiophen-2-ylmethyl)pyrrolidin-2-yl]propanamide

• ChemBase编号: 408676
• 分子式: C25H33N3O2S
• 平均质量: 439.61342
• 单一同位素质量: 439.22934831
• SMILES: N1C(Cc2sccc2)(CCC(=O)NCCN2CC(c3c(C)cccc3)CC2)CCC1=O
• Canonical SMILES: O=C(CCC1(CCC(=O)N1)Cc1cccs1)NCCN1CCC(C1)c1ccccc1C
• InChI: InChI=1S/C25H33N3O2S/c1-19-5-2-3-7-22(19)20-10-14-28(18-20)15-13-26-23(29)8-11-25(12-9-24(30)27-25)17-21-6-4-16-31-21/h2-7,16,20H,8-15,17-18H2,1H3,(H,26,29)(H,27,30)
• InChIKey: PWFMCVIMZMUDFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}-3-[5-oxo-2-(thiophen-2-ylmethyl)pyrrolidin-2-yl]propanamide
• IUPAC传统名: N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}-3-[5-oxo-2-(thiophen-2-ylmethyl)pyrrolidin-2-yl]propanamide
• 别名: N-{2-[3-(2-methylphenyl)-1-pyrrolidinyl]ethyl}-3-[5-oxo-2-(2-thienylmethyl)-2-pyrrolidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.182513
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.2223139
• LogD (pH = 7.4): 1.9501247
• Log P: 3.186973
• 摩尔折射率: 125.6114 cm^3
• 极化性: 48.52579 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.43
• LOG S: -3.32
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 9