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

• ChemBase编号: 353682
• 分子式: C19H27N7O2
• 平均质量: 385.46338
• 单一同位素质量: 385.22262314
• SMILES: n1c2c(nc(c1N1CC(CN3C(=O)CCC3)CCC1)NC1CCCC1)non2
• Canonical SMILES: O=C1CCCN1CC1CCCN(C1)c1nc2nonc2nc1NC1CCCC1
• InChI: InChI=1S/C19H27N7O2/c27-15-8-4-9-25(15)11-13-5-3-10-26(12-13)19-18(20-14-6-1-2-7-14)21-16-17(22-19)24-28-23-16/h13-14H,1-12H2,(H,20,21,23)
• InChIKey: LYWZYHCXBUKCSK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.557783
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.6452324
• LogD (pH = 7.4): 1.6452326
• Log P: 1.6452326
• 摩尔折射率: 109.966 cm^3
• 极化性: 38.865307 Å^3
• 极化表面积: 100.28 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: 1
• Log P: 4.19
• LOG S: -3.92
• 极化表面积: 100.28 Å^2
• 可自由旋转的化学键: 5