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

• ChemBase编号: 860171
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: N1(C[C@H]([C@H](NC(=O)C)C1)c1ccc(cc1)OC)Cc1cnc(nc1)COC
• Canonical SMILES: COCc1ncc(cn1)CN1C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)OC
• InChI: InChI=1S/C20H26N4O3/c1-14(25)23-19-12-24(10-15-8-21-20(13-26-2)22-9-15)11-18(19)16-4-6-17(27-3)7-5-16/h4-9,18-19H,10-13H2,1-3H3,(H,23,25)/t18-,19+/m0/s1
• InChIKey: XPFHEKYYOVVUAE-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.040778
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2931871
• LogD (pH = 7.4): 0.36282313
• Log P: 0.7383175
• 摩尔折射率: 103.2776 cm^3
• 极化性: 39.91998 Å^3
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.14
• LOG S: -3.33
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 7