3-[5-oxo-2-(thiophen-2-ylmethyl)pyrrolidin-2-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide

• ChemBase编号: 573142
• 分子式: C22H26N2O2S
• 平均质量: 382.51904
• 单一同位素质量: 382.17149908
• SMILES: N1C(Cc2sccc2)(CCC(=O)NC2c3c(CCC2)cccc3)CCC1=O
• Canonical SMILES: O=C(NC1CCCc2c1cccc2)CCC1(CCC(=O)N1)Cc1cccs1
• InChI: InChI=1S/C22H26N2O2S/c25-20(23-19-9-3-6-16-5-1-2-8-18(16)19)10-12-22(13-11-21(26)24-22)15-17-7-4-14-27-17/h1-2,4-5,7-8,14,19H,3,6,9-13,15H2,(H,23,25)(H,24,26)
• InChIKey: PLAHAFCNRJUPPP-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-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
• IUPAC传统名: 3-[5-oxo-2-(thiophen-2-ylmethyl)pyrrolidin-2-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
• 别名: 3-[5-oxo-2-(2-thienylmethyl)-2-pyrrolidinyl]-N-(1,2,3,4-tetrahydro-1-naphthalenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.263772
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.4635987
• LogD (pH = 7.4): 3.463599
• Log P: 3.463599
• 摩尔折射率: 107.2379 cm^3
• 极化性: 41.549763 Å^3
• 极化表面积: 58.2 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: 2
• 质子供体: 2
• Log P: 3.23
• LOG S: -3.53
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 6