methyl N-[(3R,5S)-5-{[2-(4-methoxyphenyl)ethyl]carbamoyl}pyrrolidin-3-yl]carbamate

• ChemBase编号: 857563
• 分子式: C16H23N3O4
• 平均质量: 321.37152
• 单一同位素质量: 321.16885623
• SMILES: N1[C@H](C(=O)NCCc2ccc(cc2)OC)C[C@@H](NC(=O)OC)C1
• Canonical SMILES: COC(=O)N[C@H]1CN[C@@H](C1)C(=O)NCCc1ccc(cc1)OC
• InChI: InChI=1S/C16H23N3O4/c1-22-13-5-3-11(4-6-13)7-8-17-15(20)14-9-12(10-18-14)19-16(21)23-2/h3-6,12,14,18H,7-10H2,1-2H3,(H,17,20)(H,19,21)/t12-,14+/m1/s1
• InChIKey: NXTKSTKDCPFXSE-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: methyl N-[(3R,5S)-5-{[2-(4-methoxyphenyl)ethyl]carbamoyl}pyrrolidin-3-yl]carbamate
• IUPAC传统名: methyl N-[(3R,5S)-5-{[2-(4-methoxyphenyl)ethyl]carbamoyl}pyrrolidin-3-yl]carbamate
• 别名: methyl [(3R,5S)-5-({[2-(4-methoxyphenyl)ethyl]amino}carbonyl)pyrrolidin-3-yl]carbamate

理论计算性质

JChem

• Acid pKa: 14.3612585
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.6693382
• LogD (pH = 7.4): -1.1827376
• Log P: 0.35861343
• 摩尔折射率: 84.6568 cm^3
• 极化性: 33.359097 Å^3
• 极化表面积: 88.69 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: 3
• Log P: 0.76
• LOG S: -2.19
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 7