methyl N-{2-[(3S,4R)-3-acetamido-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl}carbamate

• ChemBase编号: 439404
• 分子式: C17H23N3O5
• 平均质量: 349.38162
• 单一同位素质量: 349.16377085
• SMILES: N1(C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)OC)C(=O)CNC(=O)OC
• Canonical SMILES: COC(=O)NCC(=O)N1C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)OC
• InChI: InChI=1S/C17H23N3O5/c1-11(21)19-15-10-20(16(22)8-18-17(23)25-3)9-14(15)12-4-6-13(24-2)7-5-12/h4-7,14-15H,8-10H2,1-3H3,(H,18,23)(H,19,21)/t14-,15+/m0/s1
• InChIKey: WELVBBKTHGVVJK-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: methyl N-{2-[(3S,4R)-3-acetamido-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl}carbamate
• IUPAC传统名: methyl N-{2-[(3S,4R)-3-acetamido-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl}carbamate
• 别名: methyl {2-[(3S*,4R*)-3-(acetylamino)-4-(4-methoxyphenyl)-1-pyrrolidinyl]-2-oxoethyl}carbamate (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.356996
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6434074
• LogD (pH = 7.4): -0.6434078
• Log P: -0.64340734
• 摩尔折射率: 89.6212 cm^3
• 极化性: 34.931225 Å^3
• 极化表面积: 96.97 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: 5
• 质子供体: 2
• Log P: 0.54
• LOG S: -2.21
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 6