methyl 4-({1-[(3,3-diphenylpropyl)carbamoyl]-6-azaspiro[2.5]octan-6-yl}methyl)benzoate

• ChemBase编号: 428413
• 分子式: C32H36N2O3
• 平均质量: 496.63984
• 单一同位素质量: 496.27259302
• SMILES: C12(C(C1)C(=O)NCCC(c1ccccc1)c1ccccc1)CCN(Cc1ccc(C(=O)OC)cc1)CC2
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCC2(CC1)CC2C(=O)NCCC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C32H36N2O3/c1-37-31(36)27-14-12-24(13-15-27)23-34-20-17-32(18-21-34)22-29(32)30(35)33-19-16-28(25-8-4-2-5-9-25)26-10-6-3-7-11-26/h2-15,28-29H,16-23H2,1H3,(H,33,35)
• InChIKey: PKTWVVAGQWMQJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({1-[(3,3-diphenylpropyl)carbamoyl]-6-azaspiro[2.5]octan-6-yl}methyl)benzoate
• IUPAC传统名: methyl 4-({1-[(3,3-diphenylpropyl)carbamoyl]-6-azaspiro[2.5]octan-6-yl}methyl)benzoate
• 别名: methyl 4-[(1-{[(3,3-diphenylpropyl)amino]carbonyl}-6-azaspiro[2.5]oct-6-yl)methyl]benzoate

理论计算性质

JChem

• Acid pKa: 15.799194
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5735142
• LogD (pH = 7.4): 4.3320584
• Log P: 5.40983
• 摩尔折射率: 147.5605 cm^3
• 极化性: 57.330254 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.96
• LOG S: -6.44
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 9