1-(2-{1-[6-(cyclopentylamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperidin-4-yl}ethyl)pyrrolidin-2-one

• ChemBase编号: 445823
• 分子式: C20H29N7O2
• 平均质量: 399.48996
• 单一同位素质量: 399.2382732
• SMILES: n1c2c(nc(c1N1CCC(CCN3C(=O)CCC3)CC1)NC1CCCC1)non2
• Canonical SMILES: O=C1CCCN1CCC1CCN(CC1)c1nc2nonc2nc1NC1CCCC1
• InChI: InChI=1S/C20H29N7O2/c28-16-6-3-10-26(16)11-7-14-8-12-27(13-9-14)20-19(21-15-4-1-2-5-15)22-17-18(23-20)25-29-24-17/h14-15H,1-13H2,(H,21,22,24)
• InChIKey: AAMOUCVYAREJMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{1-[6-(cyclopentylamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperidin-4-yl}ethyl)pyrrolidin-2-one
• IUPAC传统名: 1-(2-{1-[6-(cyclopentylamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperidin-4-yl}ethyl)pyrrolidin-2-one
• 别名: 1-(2-{1-[6-(cyclopentylamino)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-4-piperidinyl}ethyl)-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 17.559523
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.9702907
• LogD (pH = 7.4): 1.9702908
• Log P: 1.9702908
• 摩尔折射率: 114.7428 cm^3
• 极化性: 40.695957 Å^3
• 极化表面积: 100.28 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: 6
• 质子供体: 1
• Log P: 4.72
• LOG S: -4.49
• 极化表面积: 100.28 Å^2
• 可自由旋转的化学键: 6