methyl (2S,3R)-2-[(3,5-dimethyladamantan-1-yl)formamido]-3-hydroxybutanoate

• ChemBase编号: 582676
• 分子式: C18H29NO4
• 平均质量: 323.42716
• 单一同位素质量: 323.20965841
• SMILES: C12(C(=O)N[C@H](C(=O)OC)[C@H](O)C)CC3(CC(C1)(CC(C2)C3)C)C
• Canonical SMILES: COC(=O)[C@H]([C@H](O)C)NC(=O)C12CC3CC(C2)(CC(C1)(C3)C)C
• InChI: InChI=1S/C18H29NO4/c1-11(20)13(14(21)23-4)19-15(22)18-7-12-5-16(2,9-18)8-17(3,6-12)10-18/h11-13,20H,5-10H2,1-4H3,(H,19,22)/t11-,12?,13+,16?,17?,18?/m1/s1
• InChIKey: SAMSQYKHUGTNSY-NHEHHNMDSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,3R)-2-[(3,5-dimethyladamantan-1-yl)formamido]-3-hydroxybutanoate
• IUPAC传统名: methyl (2S,3R)-2-[(3,5-dimethyladamantan-1-yl)formamido]-3-hydroxybutanoate
• 别名: methyl (2S,3R)-2-{[(3,5-dimethyl-1-adamantyl)carbonyl]amino}-3-hydroxybutanoate

理论计算性质

JChem

• Acid pKa: 12.263966
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9588947
• LogD (pH = 7.4): 1.9589052
• Log P: 1.9589107
• 摩尔折射率: 85.3675 cm^3
• 极化性: 34.316914 Å^3
• 极化表面积: 75.63 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: 2.73
• LOG S: -3.89
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 5