methyl 3-[(2R)-2-carbamoylpyrrolidine-1-carbonyl]-5-(cyclobutylmethoxy)benzoate

• ChemBase编号: 486843
• 分子式: C19H24N2O5
• 平均质量: 360.40426
• 单一同位素质量: 360.16852188
• SMILES: N1(C(=O)c2cc(C(=O)OC)cc(c2)OCC2CCC2)[C@@H](C(=O)N)CCC1
• Canonical SMILES: COC(=O)c1cc(OCC2CCC2)cc(c1)C(=O)N1CCC[C@@H]1C(=O)N
• InChI: InChI=1S/C19H24N2O5/c1-25-19(24)14-8-13(9-15(10-14)26-11-12-4-2-5-12)18(23)21-7-3-6-16(21)17(20)22/h8-10,12,16H,2-7,11H2,1H3,(H2,20,22)/t16-/m1/s1
• InChIKey: QVZFEBAXWPZATO-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(2R)-2-carbamoylpyrrolidine-1-carbonyl]-5-(cyclobutylmethoxy)benzoate
• IUPAC传统名: methyl 3-[(2R)-2-carbamoylpyrrolidine-1-carbonyl]-5-(cyclobutylmethoxy)benzoate
• 别名: methyl 3-{[(2R)-2-(aminocarbonyl)-1-pyrrolidinyl]carbonyl}-5-(cyclobutylmethoxy)benzoate (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.966593
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6309843
• LogD (pH = 7.4): 1.6309843
• Log P: 1.6309843
• 摩尔折射率: 95.1544 cm^3
• 极化性: 36.486355 Å^3
• 极化表面积: 98.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.24
• LOG S: -2.89
• 极化表面积: 98.93 Å^2
• 可自由旋转的化学键: 7