N-[(3S,4S)-4-methoxy-1-(propan-2-yl)pyrrolidin-3-yl]-1-(9H-purin-6-yl)piperidin-4-amine

• ChemBase编号: 319125
• 分子式: C18H29N7O
• 平均质量: 359.46916
• 单一同位素质量: 359.24335858
• SMILES: c12c(N3CCC(N[C@H]4CN(C[C@@H]4OC)C(C)C)CC3)ncnc1[nH]cn2
• Canonical SMILES: CO[C@H]1CN(C[C@@H]1NC1CCN(CC1)c1ncnc2c1nc[nH]2)C(C)C
• InChI: InChI=1S/C18H29N7O/c1-12(2)25-8-14(15(9-25)26-3)23-13-4-6-24(7-5-13)18-16-17(20-10-19-16)21-11-22-18/h10-15,23H,4-9H2,1-3H3,(H,19,20,21,22)/t14-,15-/m0/s1
• InChIKey: ZAXFHLVNPCGJHL-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4S)-4-methoxy-1-(propan-2-yl)pyrrolidin-3-yl]-1-(9H-purin-6-yl)piperidin-4-amine
• IUPAC传统名: N-[(3S,4S)-1-isopropyl-4-methoxypyrrolidin-3-yl]-1-(9H-purin-6-yl)piperidin-4-amine
• 别名: N-[(3S*,4S*)-1-isopropyl-4-methoxypyrrolidin-3-yl]-1-(9H-purin-6-yl)piperidin-4-amine

理论计算性质

JChem

• Acid pKa: 9.995509
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.3715856
• LogD (pH = 7.4): -1.3406417
• Log P: 0.2997599
• 摩尔折射率: 102.0853 cm^3
• 极化性: 39.568577 Å^3
• 极化表面积: 82.2 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: 6
• 质子供体: 2
• Log P: 1.33
• LOG S: -1.95
• 极化表面积: 82.2 Å^2
• 可自由旋转的化学键: 5