3-(2,3-dimethoxyphenyl)-1-{3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl}pyrrolidine

• ChemBase编号: 843574
• 分子式: C23H31NO3
• 平均质量: 369.49714
• 单一同位素质量: 369.23039386
• SMILES: C12(C(=C)C(C(C1)CC2)(C)C)C(=O)N1CC(c2c(c(OC)ccc2)OC)CC1
• Canonical SMILES: COc1c(OC)cccc1C1CCN(C1)C(=O)C12CCC(C1)C(C2=C)(C)C
• InChI: InChI=1S/C23H31NO3/c1-15-22(2,3)17-9-11-23(15,13-17)21(25)24-12-10-16(14-24)18-7-6-8-19(26-4)20(18)27-5/h6-8,16-17H,1,9-14H2,2-5H3
• InChIKey: BYCQJWZHVGAFCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dimethoxyphenyl)-1-{3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl}pyrrolidine
• IUPAC传统名: 3-(2,3-dimethoxyphenyl)-1-{3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl}pyrrolidine
• 别名: 3-(2,3-dimethoxyphenyl)-1-[(3,3-dimethyl-2-methylenebicyclo[2.2.1]hept-1-yl)carbonyl]pyrrolidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.580972
• LogD (pH = 7.4): 3.580976
• Log P: 3.580976
• 摩尔折射率: 106.4917 cm^3
• 极化性: 41.76716 Å^3
• 极化表面积: 38.77 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: 0
• Log P: 3.3
• LOG S: -4.18
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 2