N-[(1R,3S)-3-{[2-(methylsulfanyl)phenyl]carbamoyl}cyclopentyl]morpholine-4-carboxamide

• ChemBase编号: 400850
• 分子式: C18H25N3O3S
• 平均质量: 363.4744
• 单一同位素质量: 363.16166268
• SMILES: C(=O)(N1CCOCC1)N[C@H]1C[C@@H](C(=O)Nc2c(SC)cccc2)CC1
• Canonical SMILES: CSc1ccccc1NC(=O)[C@H]1CC[C@H](C1)NC(=O)N1CCOCC1
• InChI: InChI=1S/C18H25N3O3S/c1-25-16-5-3-2-4-15(16)20-17(22)13-6-7-14(12-13)19-18(23)21-8-10-24-11-9-21/h2-5,13-14H,6-12H2,1H3,(H,19,23)(H,20,22)/t13-,14+/m0/s1
• InChIKey: ARJDWJAQRFGLCR-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,3S)-3-{[2-(methylsulfanyl)phenyl]carbamoyl}cyclopentyl]morpholine-4-carboxamide
• IUPAC传统名: N-[(1R,3S)-3-{[2-(methylsulfanyl)phenyl]carbamoyl}cyclopentyl]morpholine-4-carboxamide
• 别名: N-[(1R*,3S*)-3-({[2-(methylthio)phenyl]amino}carbonyl)cyclopentyl]-4-morpholinecarboxamide

理论计算性质

Provided by Chembridge

• 质子供体: 2
• Log P: 1.25
• LOG S: -2.92
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3

JChem

• LogD (pH = 5.5): 1.728659
• LogD (pH = 7.4): 1.7286583
• Log P: 1.7286593
• 摩尔折射率: 100.5965 cm^3
• 极化性: 38.269165 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.015509
• 质子受体: 3
• 质子供体: 2