(1S,3R)-N-cyclobutyl-3-[2-(phenylsulfanyl)acetamido]cyclopentane-1-carboxamide

• ChemBase编号: 643594
• 分子式: C18H24N2O2S
• 平均质量: 332.46036
• 单一同位素质量: 332.15584902
• SMILES: C(=O)(NC1CCC1)[C@@H]1C[C@H](NC(=O)CSc2ccccc2)CC1
• Canonical SMILES: O=C(N[C@@H]1CC[C@@H](C1)C(=O)NC1CCC1)CSc1ccccc1
• InChI: InChI=1S/C18H24N2O2S/c21-17(12-23-16-7-2-1-3-8-16)19-15-10-9-13(11-15)18(22)20-14-5-4-6-14/h1-3,7-8,13-15H,4-6,9-12H2,(H,19,21)(H,20,22)/t13-,15+/m0/s1
• InChIKey: RXBSQTQXGCOFQV-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-N-cyclobutyl-3-[2-(phenylsulfanyl)acetamido]cyclopentane-1-carboxamide
• IUPAC传统名: (1S,3R)-N-cyclobutyl-3-[2-(phenylsulfanyl)acetamido]cyclopentane-1-carboxamide
• 别名: (1S*,3R*)-N-cyclobutyl-3-{[(phenylthio)acetyl]amino}cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.141097
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.0891585
• LogD (pH = 7.4): 2.0891588
• Log P: 2.0891588
• 摩尔折射率: 92.9522 cm^3
• 极化性: 36.431305 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.49
• LOG S: -2.9
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 6