4-cyclopentyl-3-{[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}piperazin-2-one

• ChemBase编号: 712879
• 分子式: C21H28N6O2
• 平均质量: 396.48602
• 单一同位素质量: 396.22737417
• SMILES: c1(nc(CC2N(C3CCCC3)CCNC2=O)on1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: O=C1NCCN(C1Cc1onc(n1)c1c(C)ncc2c1CCNC2)C1CCCC1
• InChI: InChI=1S/C21H28N6O2/c1-13-19(16-6-7-22-11-14(16)12-24-13)20-25-18(29-26-20)10-17-21(28)23-8-9-27(17)15-4-2-3-5-15/h12,15,17,22H,2-11H2,1H3,(H,23,28)
• InChIKey: WZXFJUKCKLJQGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclopentyl-3-{[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}piperazin-2-one
• IUPAC传统名: 4-cyclopentyl-3-{[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}piperazin-2-one
• 别名: 4-cyclopentyl-3-{[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.608295
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.4733143
• LogD (pH = 7.4): -0.50487894
• Log P: 1.2062981
• 摩尔折射率: 120.6395 cm^3
• 极化性: 42.52692 Å^3
• 极化表面积: 96.18 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: 2
• Log P: 0.55
• LOG S: -2.56
• 极化表面积: 96.18 Å^2
• 可自由旋转的化学键: 4