N-[(3S,4R)-1-{[6-(dimethylamino)pyridin-3-yl]methyl}-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 697196
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: N1(C[C@H]([C@H](NC(=O)C)C1)c1ccc(cc1)C)Cc1cnc(N(C)C)cc1
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)Cc1ccc(nc1)N(C)C
• InChI: InChI=1S/C21H28N4O/c1-15-5-8-18(9-6-15)19-13-25(14-20(19)23-16(2)26)12-17-7-10-21(22-11-17)24(3)4/h5-11,19-20H,12-14H2,1-4H3,(H,23,26)/t19-,20+/m0/s1
• InChIKey: IMPXKDXQHBWGTL-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-{[6-(dimethylamino)pyridin-3-yl]methyl}-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-{[6-(dimethylamino)pyridin-3-yl]methyl}-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-{[6-(dimethylamino)-3-pyridinyl]methyl}-4-(4-methylphenyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.470889
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.26154226
• LogD (pH = 7.4): 1.5292573
• Log P: 2.4960852
• 摩尔折射率: 106.6987 cm^3
• 极化性: 40.51168 Å^3
• 极化表面积: 48.47 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: 2.3
• LOG S: -3.73
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5