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

• ChemBase编号: 371189
• 分子式: C20H29N7O2
• 平均质量: 399.48996
• 单一同位素质量: 399.2382732
• SMILES: n1c2c(nc(c1N1CC(CN3C(=O)CCC3)CCC1)N1CCCCCC1)non2
• Canonical SMILES: O=C1CCCN1CC1CCCN(C1)c1nc2nonc2nc1N1CCCCCC1
• InChI: InChI=1S/C20H29N7O2/c28-16-8-6-11-26(16)13-15-7-5-12-27(14-15)20-19(25-9-3-1-2-4-10-25)21-17-18(22-20)24-29-23-17/h15H,1-14H2
• InChIKey: QHJHXWZRILSUBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.220731
• LogD (pH = 7.4): 2.2207313
• Log P: 2.2207313
• 摩尔折射率: 114.5306 cm^3
• 极化性: 40.69565 Å^3
• 极化表面积: 91.49 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: 6
• 质子供体: 0
• Log P: 4.53
• LOG S: -2.51
• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 4