4-(2-{2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}-2-oxoethyl)-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-3-one

• ChemBase编号: 597408
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: N1(c2c(OCC1=O)cccn2)CC(=O)N1CCC2(c3c(CC2)cccc3)CC1
• Canonical SMILES: O=C(N1CCC2(CC1)CCc1c2cccc1)CN1C(=O)COc2c1nccc2
• InChI: InChI=1S/C22H23N3O3/c26-19(14-25-20(27)15-28-18-6-3-11-23-21(18)25)24-12-9-22(10-13-24)8-7-16-4-1-2-5-17(16)22/h1-6,11H,7-10,12-15H2
• InChIKey: YPGQVAQFZJNZOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-{2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}-2-oxoethyl)-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-3-one
• IUPAC传统名: 4-(2-{2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}-2-oxoethyl)-2H-pyrido[3,2-b][1,4]oxazin-3-one
• 别名: 4-[2-(2,3-dihydro-1'H-spiro[indene-1,4'-piperidin]-1'-yl)-2-oxoethyl]-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one

理论计算性质

JChem

• Acid pKa: 16.223652
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7345287
• LogD (pH = 7.4): 1.7347865
• Log P: 1.7347897
• 摩尔折射率: 104.2975 cm^3
• 极化性: 40.109463 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.61
• LOG S: -4.18
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 2