(1S,4S)-N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N,3,3-trimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide

• ChemBase编号: 838284
• 分子式: C19H31NO3
• 平均质量: 321.45434
• 单一同位素质量: 321.23039386
• SMILES: [C@@]12(C(=C)C([C@H](C1)CC2)(C)C)C(=O)N(CC1(CO)CCOCC1)C
• Canonical SMILES: OCC1(CCOCC1)CN(C(=O)[C@@]12CC[C@@H](C1)C(C2=C)(C)C)C
• InChI: InChI=1S/C19H31NO3/c1-14-17(2,3)15-5-6-19(14,11-15)16(22)20(4)12-18(13-21)7-9-23-10-8-18/h15,21H,1,5-13H2,2-4H3/t15-,19-/m0/s1
• InChIKey: GCWMZCCBHCZLSD-KXBFYZLASA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N,3,3-trimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide
• IUPAC传统名: (1S,4S)-N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N,3,3-trimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide
• 别名: (1S*,4S*)-N-{[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}-N,3,3-trimethyl-2-methylenebicyclo[2.2.1]heptane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.062606
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5107391
• LogD (pH = 7.4): 1.5107607
• Log P: 1.5107609
• 摩尔折射率: 90.924 cm^3
• 极化性: 35.81662 Å^3
• 极化表面积: 49.77 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: 3
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.29
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4