N-[(3S,4R)-4-(4-methylphenyl)-1-(9H-purin-6-yl)pyrrolidin-3-yl]cyclopropanecarboxamide

• ChemBase编号: 575901
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: N1(c2c3c([nH]cn3)ncn2)C[C@H]([C@H](NC(=O)C2CC2)C1)c1ccc(cc1)C
• Canonical SMILES: O=C(C1CC1)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C20H22N6O/c1-12-2-4-13(5-3-12)15-8-26(9-16(15)25-20(27)14-6-7-14)19-17-18(22-10-21-17)23-11-24-19/h2-5,10-11,14-16H,6-9H2,1H3,(H,25,27)(H,21,22,23,24)/t15-,16+/m0/s1
• InChIKey: SFSDPFVQNDBZHW-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-(4-methylphenyl)-1-(9H-purin-6-yl)pyrrolidin-3-yl]cyclopropanecarboxamide
• IUPAC传统名: N-[(3S,4R)-4-(4-methylphenyl)-1-(9H-purin-6-yl)pyrrolidin-3-yl]cyclopropanecarboxamide
• 别名: N-[(3S*,4R*)-4-(4-methylphenyl)-1-(9H-purin-6-yl)-3-pyrrolidinyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 9.839268
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1733904
• LogD (pH = 7.4): 2.2776325
• Log P: 2.282367
• 摩尔折射率: 103.2395 cm^3
• 极化性: 39.18058 Å^3
• 极化表面积: 86.8 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: 3.51
• LOG S: -4.84
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 4