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

• ChemBase编号: 606713
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: N1(C(=O)NCCC1=O)CC(=O)N1CCC2(C(=O)N(c3c2cccc3)C)CC1
• Canonical SMILES: O=C(N1CCC2(CC1)C(=O)N(c1c2cccc1)C)CN1C(=O)CCNC1=O
• InChI: InChI=1S/C19H22N4O4/c1-21-14-5-3-2-4-13(14)19(17(21)26)7-10-22(11-8-19)16(25)12-23-15(24)6-9-20-18(23)27/h2-5H,6-12H2,1H3,(H,20,27)
• InChIKey: BNQLWQLBIRORBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.173235
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7830878
• LogD (pH = 7.4): -0.7830885
• Log P: -0.7830878
• 摩尔折射率: 96.6555 cm^3
• 极化性: 36.97923 Å^3
• 极化表面积: 90.03 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: 1
• Log P: -0.69
• LOG S: -2.62
• 极化表面积: 90.03 Å^2
• 可自由旋转的化学键: 2