N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetamide

• ChemBase编号: 469277
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: c12c(c(co1)CC(=O)N[C@@H]1C[C@H](N(C1)C)CO)c(cc(c2C)C)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)NC(=O)Cc1coc2c1c(C)cc(c2C)C
• InChI: InChI=1S/C19H26N2O3/c1-11-5-12(2)18-14(10-24-19(18)13(11)3)6-17(23)20-15-7-16(9-22)21(4)8-15/h5,10,15-16,22H,6-9H2,1-4H3,(H,20,23)/t15-,16+/m1/s1
• InChIKey: XMWYTBURQODTCM-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetamide
• IUPAC传统名: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetamide
• 别名: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.976064
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.4110402
• LogD (pH = 7.4): 1.3539565
• Log P: 2.0636265
• 摩尔折射率: 94.5974 cm^3
• 极化性: 37.350224 Å^3
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.69
• LOG S: -3.91
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 4