1-(2-{2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}-2-oxoethyl)-1,2-dihydropyrimidin-2-one

• ChemBase编号: 725501
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: c1(=O)n(CC(=O)N2CCC3(c4c(CC3)cccc4)CC2)cccn1
• Canonical SMILES: O=C(N1CCC2(CC1)CCc1c2cccc1)Cn1cccnc1=O
• InChI: InChI=1S/C19H21N3O2/c23-17(14-22-11-3-10-20-18(22)24)21-12-8-19(9-13-21)7-6-15-4-1-2-5-16(15)19/h1-5,10-11H,6-9,12-14H2
• InChIKey: IKGXVOBUENVPJJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.237116
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3165941
• LogD (pH = 7.4): 1.3165942
• Log P: 1.3165942
• 摩尔折射率: 92.1754 cm^3
• 极化性: 34.907246 Å^3
• 极化表面积: 52.98 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: 3
• 质子供体: 0
• Log P: 2.15
• LOG S: -3.39
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 2