2-(1-methyl-1H-pyrrol-2-yl)-2-oxo-N-[(1R,3S)-3-(thiomorpholine-4-carbonyl)cyclopentyl]acetamide

• ChemBase编号: 559586
• 分子式: C17H23N3O3S
• 平均质量: 349.44782
• 单一同位素质量: 349.14601261
• SMILES: C(=O)(c1n(ccc1)C)C(=O)N[C@H]1C[C@@H](C(=O)N2CCSCC2)CC1
• Canonical SMILES: O=C(N1CCSCC1)[C@H]1CC[C@H](C1)NC(=O)C(=O)c1cccn1C
• InChI: InChI=1S/C17H23N3O3S/c1-19-6-2-3-14(19)15(21)16(22)18-13-5-4-12(11-13)17(23)20-7-9-24-10-8-20/h2-3,6,12-13H,4-5,7-11H2,1H3,(H,18,22)/t12-,13+/m0/s1
• InChIKey: RERBVWLSRKNCRM-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methyl-1H-pyrrol-2-yl)-2-oxo-N-[(1R,3S)-3-(thiomorpholine-4-carbonyl)cyclopentyl]acetamide
• IUPAC传统名: 2-(1-methylpyrrol-2-yl)-2-oxo-N-[(1R,3S)-3-(thiomorpholine-4-carbonyl)cyclopentyl]acetamide
• 别名: 2-(1-methyl-1H-pyrrol-2-yl)-2-oxo-N-[(1R*,3S*)-3-(4-thiomorpholinylcarbonyl)cyclopentyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.777109
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7097965
• LogD (pH = 7.4): 0.7097953
• Log P: 0.7097969
• 摩尔折射率: 94.1364 cm^3
• 极化性: 36.009224 Å^3
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.21
• LOG S: -2.88
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 4