N-(diphenylmethyl)-2-{[(1R,4S)-1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptan-4-yl]formamido}acetamide

• ChemBase编号: 685368
• 分子式: C25H28N2O4
• 平均质量: 420.50082
• 单一同位素质量: 420.20490739
• SMILES: [C@]12(C(=O)O[C@@](C1(C)C)(CC2)C)C(=O)NCC(=O)NC(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(NC(c1ccccc1)c1ccccc1)CNC(=O)[C@@]12CC[C@](C2(C)C)(OC1=O)C
• InChI: InChI=1S/C25H28N2O4/c1-23(2)24(3)14-15-25(23,22(30)31-24)21(29)26-16-19(28)27-20(17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,20H,14-16H2,1-3H3,(H,26,29)(H,27,28)/t24-,25+/m1/s1
• InChIKey: CXSRWTGONVWRRQ-RPBOFIJWSA-N

名称和登记号

名称

• IUPAC标准名: N-(diphenylmethyl)-2-{[(1R,4S)-1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptan-4-yl]formamido}acetamide
• IUPAC传统名: N-(diphenylmethyl)-2-{[(1R,4S)-1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptan-4-yl]formamido}acetamide
• 别名: (1R,4S)-N-{2-[(diphenylmethyl)amino]-2-oxoethyl}-1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.567125
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3147612
• LogD (pH = 7.4): 3.3147585
• Log P: 3.3147612
• 摩尔折射率: 115.5661 cm^3
• 极化性: 45.582172 Å^3
• 极化表面积: 84.5 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: 4
• 质子供体: 2
• Log P: 2.96
• LOG S: -4.79
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 6