1-methyl-1'-{2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one

• ChemBase编号: 445092
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: C12(C(=O)N(c3c1cccc3)C)CN(c1c3nc(oc3ncn1)C)CCC2
• Canonical SMILES: Cc1oc2c(n1)c(ncn2)N1CCCC2(C1)c1ccccc1N(C2=O)C
• InChI: InChI=1S/C19H19N5O2/c1-12-22-15-16(20-11-21-17(15)26-12)24-9-5-8-19(10-24)13-6-3-4-7-14(13)23(2)18(19)25/h3-4,6-7,11H,5,8-10H2,1-2H3
• InChIKey: VKHGRAITMJYBMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-1'-{2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one
• IUPAC传统名: 1-methyl-1'-{2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}spiro[indole-3,3'-piperidine]-2-one
• 别名: 1-methyl-1'-(2-methyl[1,3]oxazolo[5,4-d]pyrimidin-7-yl)spiro[indole-3,3'-piperidin]-2(1H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8331379
• LogD (pH = 7.4): 1.8333392
• Log P: 1.8333417
• 摩尔折射率: 96.6819 cm^3
• 极化性: 36.51914 Å^3
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.32
• LOG S: -4.04
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 1