1-(methoxymethyl)-N-[(3R,4S)-1-methyl-4-phenylpyrrolidin-3-yl]cyclobutane-1-carboxamide

• ChemBase编号: 787686
• 分子式: C18H26N2O2
• 平均质量: 302.41124
• 单一同位素质量: 302.19942808
• SMILES: C(=O)(C1(COC)CCC1)N[C@@H]1[C@H](CN(C1)C)c1ccccc1
• Canonical SMILES: COCC1(CCC1)C(=O)N[C@H]1CN(C[C@@H]1c1ccccc1)C
• InChI: InChI=1S/C18H26N2O2/c1-20-11-15(14-7-4-3-5-8-14)16(12-20)19-17(21)18(13-22-2)9-6-10-18/h3-5,7-8,15-16H,6,9-13H2,1-2H3,(H,19,21)/t15-,16+/m1/s1
• InChIKey: RQLBTMSUDPDRNV-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 1-(methoxymethyl)-N-[(3R,4S)-1-methyl-4-phenylpyrrolidin-3-yl]cyclobutane-1-carboxamide
• IUPAC传统名: 1-(methoxymethyl)-N-[(3R,4S)-1-methyl-4-phenylpyrrolidin-3-yl]cyclobutane-1-carboxamide
• 别名: 1-(methoxymethyl)-N-[(3R*,4S*)-1-methyl-4-phenyl-3-pyrrolidinyl]cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.695434
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6120045
• LogD (pH = 7.4): 1.1579455
• Log P: 1.9160962
• 摩尔折射率: 87.4868 cm^3
• 极化性: 34.395805 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 1.73
• LOG S: -2.88
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5