N-cyclopentyl-6-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

• ChemBase编号: 826041
• 分子式: C20H31N7O2
• 平均质量: 401.50584
• 单一同位素质量: 401.25392327
• SMILES: n1c2c(nc(c1N1CCC(N3C[C@@H](O[C@@H](C3)C)C)CC1)NC1CCCC1)non2
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1CCN(CC1)c1nc2nonc2nc1NC1CCCC1
• InChI: InChI=1S/C20H31N7O2/c1-13-11-27(12-14(2)28-13)16-7-9-26(10-8-16)20-19(21-15-5-3-4-6-15)22-17-18(23-20)25-29-24-17/h13-16H,3-12H2,1-2H3,(H,21,22,24)/t13-,14+
• InChIKey: QKDIJGKVRFCYCE-OKILXGFUSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-6-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• IUPAC传统名: N-cyclopentyl-6-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• 别名: N-cyclopentyl-6-{4-[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]-1-piperidinyl}[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

理论计算性质

JChem

• Acid pKa: 17.55899
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.091336586
• LogD (pH = 7.4): 1.6628877
• Log P: 2.3038273
• 摩尔折射率: 115.9924 cm^3
• 极化性: 41.68366 Å^3
• 极化表面积: 92.44 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: 7
• 质子供体: 1
• Log P: 4.96
• LOG S: -4.53
• 极化表面积: 92.44 Å^2
• 可自由旋转的化学键: 4