N-tert-butyl-2-{[(1S,4S)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptan-1-yl]formamido}acetamide

• ChemBase编号: 527184
• 分子式: C17H28N2O2
• 平均质量: 292.41642
• 单一同位素质量: 292.21507815
• SMILES: [C@@]12(C(=C)C([C@H](C1)CC2)(C)C)C(=O)NCC(=O)NC(C)(C)C
• Canonical SMILES: O=C(NC(C)(C)C)CNC(=O)[C@@]12CC[C@@H](C1)C(C2=C)(C)C
• InChI: InChI=1S/C17H28N2O2/c1-11-16(5,6)12-7-8-17(11,9-12)14(21)18-10-13(20)19-15(2,3)4/h12H,1,7-10H2,2-6H3,(H,18,21)(H,19,20)/t12-,17-/m0/s1
• InChIKey: IRYSTCPFCYNHMG-SJCJKPOMSA-N

名称和登记号

名称

• IUPAC标准名: N-tert-butyl-2-{[(1S,4S)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptan-1-yl]formamido}acetamide
• IUPAC传统名: N-tert-butyl-2-{[(1S,4S)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptan-1-yl]formamido}acetamide
• 别名: (1S*,4S*)-N-[2-(tert-butylamino)-2-oxoethyl]-3,3-dimethyl-2-methylenebicyclo[2.2.1]heptane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.28377
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.7167443
• LogD (pH = 7.4): 1.7167442
• Log P: 1.7167447
• 摩尔折射率: 83.1701 cm^3
• 极化性: 32.75738 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.91
• LOG S: -3.82
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 4