methyl (2S)-2-cyclopropyl-2-[({[4-(N-methylacetamido)phenyl]carbamoyl}methyl)amino]acetate

• ChemBase编号: 498765
• 分子式: C17H23N3O4
• 平均质量: 333.38222
• 单一同位素质量: 333.16885623
• SMILES: C1([C@H](NCC(=O)Nc2ccc(N(C(=O)C)C)cc2)C(=O)OC)CC1
• Canonical SMILES: COC(=O)[C@H](C1CC1)NCC(=O)Nc1ccc(cc1)N(C(=O)C)C
• InChI: InChI=1S/C17H23N3O4/c1-11(21)20(2)14-8-6-13(7-9-14)19-15(22)10-18-16(12-4-5-12)17(23)24-3/h6-9,12,16,18H,4-5,10H2,1-3H3,(H,19,22)/t16-/m0/s1
• InChIKey: LPJQXQCHGKWFON-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-cyclopropyl-2-[({[4-(N-methylacetamido)phenyl]carbamoyl}methyl)amino]acetate
• IUPAC传统名: methyl (2S)-2-cyclopropyl-2-[({[4-(N-methylacetamido)phenyl]carbamoyl}methyl)amino]acetate
• 别名: methyl (2S)-{[2-({4-[acetyl(methyl)amino]phenyl}amino)-2-oxoethyl]amino}(cyclopropyl)acetate

理论计算性质

JChem

• Acid pKa: 13.602461
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3107562
• LogD (pH = 7.4): 0.43574294
• Log P: 0.4375941
• 摩尔折射率: 89.5752 cm^3
• 极化性: 34.572414 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.64
• LOG S: -2.18
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 8