2-methoxy-2-methyl-N-[(3R,4S)-1-methyl-4-phenylpyrrolidin-3-yl]propanamide

• ChemBase编号: 644424
• 分子式: C16H24N2O2
• 平均质量: 276.37396
• 单一同位素质量: 276.18377802
• SMILES: [C@H]1([C@H](CN(C1)C)c1ccccc1)NC(=O)C(OC)(C)C
• Canonical SMILES: COC(C(=O)N[C@H]1CN(C[C@@H]1c1ccccc1)C)(C)C
• InChI: InChI=1S/C16H24N2O2/c1-16(2,20-4)15(19)17-14-11-18(3)10-13(14)12-8-6-5-7-9-12/h5-9,13-14H,10-11H2,1-4H3,(H,17,19)/t13-,14+/m1/s1
• InChIKey: CVCYBOSMNMFMNG-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-2-methyl-N-[(3R,4S)-1-methyl-4-phenylpyrrolidin-3-yl]propanamide
• IUPAC传统名: 2-methoxy-2-methyl-N-[(3R,4S)-1-methyl-4-phenylpyrrolidin-3-yl]propanamide
• 别名: 2-methoxy-2-methyl-N-[(3R*,4S*)-1-methyl-4-phenyl-3-pyrrolidinyl]propanamide

理论计算性质

JChem

• Log P: 1.6007702
• 摩尔折射率: 80.1203 cm^3
• 极化性: 31.440792 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.08879
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8332002
• LogD (pH = 7.4): 0.9267849

Provided by Chembridge

• Log P: 1.69
• LOG S: -2.66
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1