(1R,3S,4S)-3-hydroxy-N-(3-methoxy-2,2-dimethylpropyl)-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxamide

• ChemBase编号: 555648
• 分子式: C17H31NO3
• 平均质量: 297.43294
• 单一同位素质量: 297.23039386
• SMILES: [C@]12(C([C@@]([C@H](C1)O)(CC2)C)(C)C)C(=O)NCC(COC)(C)C
• Canonical SMILES: COCC(CNC(=O)[C@]12CC[C@@](C2(C)C)([C@H](C1)O)C)(C)C
• InChI: InChI=1S/C17H31NO3/c1-14(2,11-21-6)10-18-13(20)17-8-7-16(5,12(19)9-17)15(17,3)4/h12,19H,7-11H2,1-6H3,(H,18,20)/t12-,16+,17-/m0/s1
• InChIKey: ZAXPJBZGBDHTDP-VUCTXSBTSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S,4S)-3-hydroxy-N-(3-methoxy-2,2-dimethylpropyl)-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxamide
• IUPAC传统名: (1R,3S,4S)-3-hydroxy-N-(3-methoxy-2,2-dimethylpropyl)-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxamide
• 别名: (1R*,3S*,4S*)-3-hydroxy-N-(3-methoxy-2,2-dimethylpropyl)-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.635785
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.882576
• LogD (pH = 7.4): 1.8825902
• Log P: 1.8825904
• 摩尔折射率: 82.8937 cm^3
• 极化性: 33.105682 Å^3
• 极化表面积: 58.56 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: 3
• 质子供体: 2
• Log P: 1.65
• LOG S: -2.78
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5