methyl 3-(1-{3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl}piperidin-4-yl)propanoate

• ChemBase编号: 849578
• 分子式: C20H31NO3
• 平均质量: 333.46504
• 单一同位素质量: 333.23039386
• SMILES: C12(C(=C)C(C(C1)CC2)(C)C)C(=O)N1CCC(CC1)CCC(=O)OC
• Canonical SMILES: COC(=O)CCC1CCN(CC1)C(=O)C12CCC(C1)C(C2=C)(C)C
• InChI: InChI=1S/C20H31NO3/c1-14-19(2,3)16-7-10-20(14,13-16)18(23)21-11-8-15(9-12-21)5-6-17(22)24-4/h15-16H,1,5-13H2,2-4H3
• InChIKey: CGJLBPMSWHERGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(1-{3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl}piperidin-4-yl)propanoate
• IUPAC传统名: methyl 3-(1-{3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl}piperidin-4-yl)propanoate
• 别名: methyl 3-{1-[(3,3-dimethyl-2-methylenebicyclo[2.2.1]hept-1-yl)carbonyl]-4-piperidinyl}propanoate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8439107
• LogD (pH = 7.4): 2.843919
• Log P: 2.8439193
• 摩尔折射率: 93.7848 cm^3
• 极化性: 37.111042 Å^3
• 极化表面积: 46.61 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: 0
• Log P: 3.05
• LOG S: -3.79
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 4