methyl N-{2-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl}carbamate

• ChemBase编号: 380153
• 分子式: C15H20N2O4
• 平均质量: 292.3303
• 单一同位素质量: 292.14230713
• SMILES: N1(C(=O)CNC(=O)OC)C(c2cc(OC)ccc2)CCC1
• Canonical SMILES: COC(=O)NCC(=O)N1CCCC1c1cccc(c1)OC
• InChI: InChI=1S/C15H20N2O4/c1-20-12-6-3-5-11(9-12)13-7-4-8-17(13)14(18)10-16-15(19)21-2/h3,5-6,9,13H,4,7-8,10H2,1-2H3,(H,16,19)
• InChIKey: JQHBYACFRXQMNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl N-{2-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl}carbamate
• IUPAC传统名: methyl N-{2-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl}carbamate
• 别名: methyl {2-[2-(3-methoxyphenyl)-1-pyrrolidinyl]-2-oxoethyl}carbamate (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.496444
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9634381
• LogD (pH = 7.4): 0.9634378
• Log P: 0.9634381
• 摩尔折射率: 76.9734 cm^3
• 极化性: 29.993645 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.51
• LOG S: -2.62
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5