methyl 3-{methyl[(1-phenylpyrrolidin-3-yl)methyl]carbamoyl}benzoate

• ChemBase编号: 582784
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: C(=O)(N(CC1CN(c2ccccc2)CC1)C)c1cc(C(=O)OC)ccc1
• Canonical SMILES: COC(=O)c1cccc(c1)C(=O)N(CC1CCN(C1)c1ccccc1)C
• InChI: InChI=1S/C21H24N2O3/c1-22(20(24)17-7-6-8-18(13-17)21(25)26-2)14-16-11-12-23(15-16)19-9-4-3-5-10-19/h3-10,13,16H,11-12,14-15H2,1-2H3
• InChIKey: HDGXFKIODWQJOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{methyl[(1-phenylpyrrolidin-3-yl)methyl]carbamoyl}benzoate
• IUPAC传统名: methyl 3-{methyl[(1-phenylpyrrolidin-3-yl)methyl]carbamoyl}benzoate
• 别名: methyl 3-({methyl[(1-phenyl-3-pyrrolidinyl)methyl]amino}carbonyl)benzoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0987165
• LogD (pH = 7.4): 3.247953
• Log P: 3.2502303
• 摩尔折射率: 103.0229 cm^3
• 极化性: 38.632725 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.5
• LOG S: -3.9
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6