methyl 4-({[2-(5-oxo-1-{spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl}pyrrolidin-2-yl)ethyl]amino}methyl)benzoate

• ChemBase编号: 357828
• 分子式: C25H32N2O3
• 平均质量: 408.53318
• 单一同位素质量: 408.24129289
• SMILES: C12(C3C(CN4C(=O)CCC4CCNCc4ccc(C(=O)OC)cc4)CC2C=C3)CC1
• Canonical SMILES: COC(=O)c1ccc(cc1)CNCCC1CCC(=O)N1CC1CC2C3(C1C=C2)CC3
• InChI: InChI=1S/C25H32N2O3/c1-30-24(29)18-4-2-17(3-5-18)15-26-13-10-21-7-9-23(28)27(21)16-19-14-20-6-8-22(19)25(20)11-12-25/h2-6,8,19-22,26H,7,9-16H2,1H3
• InChIKey: YDIWGKPSKBPQID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({[2-(5-oxo-1-{spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl}pyrrolidin-2-yl)ethyl]amino}methyl)benzoate
• IUPAC传统名: methyl 4-({[2-(5-oxo-1-{spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl}pyrrolidin-2-yl)ethyl]amino}methyl)benzoate
• 别名: methyl 4-[({2-[5-oxo-1-(spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-5-en-2-ylmethyl)-2-pyrrolidinyl]ethyl}amino)methyl]benzoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.4887453
• LogD (pH = 7.4): 0.6795185
• Log P: 2.6687858
• 摩尔折射率: 117.8296 cm^3
• 极化性: 45.62824 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.54
• LOG S: -3.69
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8