N-(cyclopent-3-en-1-yl)-2-(4-{2-[(cyclopropylmethyl)sulfanyl]acetyl}morpholin-3-yl)acetamide

• ChemBase编号: 593271
• 分子式: C17H26N2O3S
• 平均质量: 338.46494
• 单一同位素质量: 338.1664137
• SMILES: N1(C(CC(=O)NC2CC=CC2)COCC1)C(=O)CSCC1CC1
• Canonical SMILES: O=C(CC1COCCN1C(=O)CSCC1CC1)NC1CC=CC1
• InChI: InChI=1S/C17H26N2O3S/c20-16(18-14-3-1-2-4-14)9-15-10-22-8-7-19(15)17(21)12-23-11-13-5-6-13/h1-2,13-15H,3-12H2,(H,18,20)
• InChIKey: QDVZLJMWTPJWAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopent-3-en-1-yl)-2-(4-{2-[(cyclopropylmethyl)sulfanyl]acetyl}morpholin-3-yl)acetamide
• IUPAC传统名: N-(cyclopent-3-en-1-yl)-2-(4-{2-[(cyclopropylmethyl)sulfanyl]acetyl}morpholin-3-yl)acetamide
• 别名: N-3-cyclopenten-1-yl-2-(4-{[(cyclopropylmethyl)thio]acetyl}-3-morpholinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.448593
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.67321396
• LogD (pH = 7.4): 0.6732141
• Log P: 0.6732141
• 摩尔折射率: 92.5081 cm^3
• 极化性: 35.80739 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 1.23
• LOG S: -2.72
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7