(1S,3R)-N-(4-chloro-3-methylphenyl)-3-[2-(2-oxo-1,3-oxazolidin-3-yl)acetamido]cyclopentane-1-carboxamide

• ChemBase编号: 566585
• 分子式: C18H22ClN3O4
• 平均质量: 379.83798
• 单一同位素质量: 379.12988388
• SMILES: C1(=O)N(CC(=O)N[C@H]2C[C@@H](C(=O)Nc3cc(c(cc3)Cl)C)CC2)CCO1
• Canonical SMILES: O=C(CN1CCOC1=O)N[C@@H]1CC[C@@H](C1)C(=O)Nc1ccc(c(c1)C)Cl
• InChI: InChI=1S/C18H22ClN3O4/c1-11-8-13(4-5-15(11)19)21-17(24)12-2-3-14(9-12)20-16(23)10-22-6-7-26-18(22)25/h4-5,8,12,14H,2-3,6-7,9-10H2,1H3,(H,20,23)(H,21,24)/t12-,14+/m0/s1
• InChIKey: FGEGVNZFRXNWHK-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-N-(4-chloro-3-methylphenyl)-3-[2-(2-oxo-1,3-oxazolidin-3-yl)acetamido]cyclopentane-1-carboxamide
• IUPAC传统名: (1S,3R)-N-(4-chloro-3-methylphenyl)-3-[2-(2-oxo-1,3-oxazolidin-3-yl)acetamido]cyclopentane-1-carboxamide
• 别名: (1S*,3R*)-N-(4-chloro-3-methylphenyl)-3-{[(2-oxo-1,3-oxazolidin-3-yl)acetyl]amino}cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.92561
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.888761
• LogD (pH = 7.4): 1.8887609
• Log P: 1.888761
• 摩尔折射率: 97.4938 cm^3
• 极化性: 37.16687 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.63
• LOG S: -3.36
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 5