methyl 3-(cyclobutylmethoxy)-5-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]benzoate

• ChemBase编号: 688224
• 分子式: C19H25NO5
• 平均质量: 347.4055
• 单一同位素质量: 347.17327291
• SMILES: C(=O)(N1[C@H](CO)CCC1)c1cc(C(=O)OC)cc(c1)OCC1CCC1
• Canonical SMILES: OC[C@@H]1CCCN1C(=O)c1cc(OCC2CCC2)cc(c1)C(=O)OC
• InChI: InChI=1S/C19H25NO5/c1-24-19(23)15-8-14(18(22)20-7-3-6-16(20)11-21)9-17(10-15)25-12-13-4-2-5-13/h8-10,13,16,21H,2-7,11-12H2,1H3/t16-/m0/s1
• InChIKey: OVNFIMANHGMAKN-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(cyclobutylmethoxy)-5-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]benzoate
• IUPAC传统名: methyl 3-(cyclobutylmethoxy)-5-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]benzoate
• 别名: methyl 3-(cyclobutylmethoxy)-5-{[(2S)-2-(hydroxymethyl)-1-pyrrolidinyl]carbonyl}benzoate

理论计算性质

JChem

• Acid pKa: 15.093878
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1176524
• LogD (pH = 7.4): 2.1176524
• Log P: 2.1176524
• 摩尔折射率: 93.4648 cm^3
• 极化性: 35.874397 Å^3
• 极化表面积: 76.07 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: 2.09
• LOG S: -3.52
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 7