N-cyclopentyl-N-[(5-methylthiophen-2-yl)methyl]-4-(2-oxopyrrolidin-1-yl)butanamide

• ChemBase编号: 747791
• 分子式: C19H28N2O2S
• 平均质量: 348.50282
• 单一同位素质量: 348.18714915
• SMILES: N(C(=O)CCCN1C(=O)CCC1)(Cc1sc(cc1)C)C1CCCC1
• Canonical SMILES: O=C(N(C1CCCC1)Cc1ccc(s1)C)CCCN1CCCC1=O
• InChI: InChI=1S/C19H28N2O2S/c1-15-10-11-17(24-15)14-21(16-6-2-3-7-16)19(23)9-5-13-20-12-4-8-18(20)22/h10-11,16H,2-9,12-14H2,1H3
• InChIKey: SSHPSEQGWOPWBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-[(5-methylthiophen-2-yl)methyl]-4-(2-oxopyrrolidin-1-yl)butanamide
• IUPAC传统名: N-cyclopentyl-N-[(5-methylthiophen-2-yl)methyl]-4-(2-oxopyrrolidin-1-yl)butanamide
• 别名: N-cyclopentyl-N-[(5-methyl-2-thienyl)methyl]-4-(2-oxopyrrolidin-1-yl)butanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9260504
• LogD (pH = 7.4): 2.9260507
• Log P: 2.9260507
• 摩尔折射率: 97.2812 cm^3
• 极化性: 37.490005 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.9
• LOG S: -4.22
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 7