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

• ChemBase编号: 497301
• 分子式: C23H29N3O2S
• 平均质量: 411.56026
• 单一同位素质量: 411.19804818
• SMILES: N1C(Cc2cscc2)(CCC(=O)NCCN2c3c(CCC2)cccc3)CCC1=O
• Canonical SMILES: O=C(CCC1(CCC(=O)N1)Cc1ccsc1)NCCN1CCCc2c1cccc2
• InChI: InChI=1S/C23H29N3O2S/c27-21(24-12-14-26-13-3-5-19-4-1-2-6-20(19)26)7-10-23(11-8-22(28)25-23)16-18-9-15-29-17-18/h1-2,4,6,9,15,17H,3,5,7-8,10-14,16H2,(H,24,27)(H,25,28)
• InChIKey: GMRPVYYZGIIHKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-oxo-2-(thiophen-3-ylmethyl)pyrrolidin-2-yl]-N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]propanamide
• IUPAC传统名: N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-3-[5-oxo-2-(thiophen-3-ylmethyl)pyrrolidin-2-yl]propanamide
• 别名: N-[2-(3,4-dihydro-1(2H)-quinolinyl)ethyl]-3-[5-oxo-2-(3-thienylmethyl)-2-pyrrolidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.133675
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9652293
• LogD (pH = 7.4): 3.0114925
• Log P: 3.0121155
• 摩尔折射率: 116.9772 cm^3
• 极化性: 44.536434 Å^3
• 极化表面积: 61.44 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: 2
• 质子供体: 2
• Log P: 3.46
• LOG S: -3.88
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 8