N-[(3S,4R)-1-{[2-(dimethylamino)pyrimidin-5-yl]methyl}-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 865532
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(ncc(CN2C[C@H]([C@H](NC(=O)C)C2)c2ccc(cc2)OC)cn1)N(C)C
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C)Cc1cnc(nc1)N(C)C
• InChI: InChI=1S/C20H27N5O2/c1-14(26)23-19-13-25(11-15-9-21-20(22-10-15)24(2)3)12-18(19)16-5-7-17(27-4)8-6-16/h5-10,18-19H,11-13H2,1-4H3,(H,23,26)/t18-,19+/m0/s1
• InChIKey: WPUDFXFDPYEIQK-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-{[2-(dimethylamino)pyrimidin-5-yl]methyl}-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-{[2-(dimethylamino)pyrimidin-5-yl]methyl}-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-{[2-(dimethylamino)-5-pyrimidinyl]methyl}-4-(4-methoxyphenyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.0300045
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9439702
• LogD (pH = 7.4): 0.75094575
• Log P: 1.203483
• 摩尔折射率: 106.5744 cm^3
• 极化性: 40.366154 Å^3
• 极化表面积: 70.59 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: 1
• Log P: 1.42
• LOG S: -3.11
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 6