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

• ChemBase编号: 505606
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: N1(C(=O)NCCC1=O)CC(=O)N1CCC2(c3c(CC2)cccc3)CC1
• Canonical SMILES: O=C(N1CCC2(CC1)CCc1c2cccc1)CN1C(=O)CCNC1=O
• InChI: InChI=1S/C19H23N3O3/c23-16-6-10-20-18(25)22(16)13-17(24)21-11-8-19(9-12-21)7-5-14-3-1-2-4-15(14)19/h1-4H,5-13H2,(H,20,25)
• InChIKey: NMXYWHTXFJTGPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.429396
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.74979293
• LogD (pH = 7.4): 0.7497926
• Log P: 0.749793
• 摩尔折射率: 92.8421 cm^3
• 极化性: 35.65336 Å^3
• 极化表面积: 69.72 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: 1
• Log P: 0.79
• LOG S: -2.36
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 2