3-[5-oxo-2-(thiophen-2-ylmethyl)pyrrolidin-2-yl]-N-[(4-phenyloxan-4-yl)methyl]propanamide

• ChemBase编号: 441411
• 分子式: C24H30N2O3S
• 平均质量: 426.5716
• 单一同位素质量: 426.19771383
• SMILES: N1C(Cc2sccc2)(CCC(=O)NCC2(c3ccccc3)CCOCC2)CCC1=O
• Canonical SMILES: O=C(NCC1(CCOCC1)c1ccccc1)CCC1(CCC(=O)N1)Cc1cccs1
• InChI: InChI=1S/C24H30N2O3S/c27-21(8-10-24(11-9-22(28)26-24)17-20-7-4-16-30-20)25-18-23(12-14-29-15-13-23)19-5-2-1-3-6-19/h1-7,16H,8-15,17-18H2,(H,25,27)(H,26,28)
• InChIKey: QPCKTBBPOJUWAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-oxo-2-(thiophen-2-ylmethyl)pyrrolidin-2-yl]-N-[(4-phenyloxan-4-yl)methyl]propanamide
• IUPAC传统名: 3-[5-oxo-2-(thiophen-2-ylmethyl)pyrrolidin-2-yl]-N-[(4-phenyloxan-4-yl)methyl]propanamide
• 别名: 3-[5-oxo-2-(2-thienylmethyl)-2-pyrrolidinyl]-N-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.202215
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6839242
• LogD (pH = 7.4): 2.6839244
• Log P: 2.6839244
• 摩尔折射率: 118.2301 cm^3
• 极化性: 46.00965 Å^3
• 极化表面积: 67.43 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: 3
• 质子供体: 2
• Log P: 2.11
• LOG S: -3.18
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 8