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

• ChemBase编号: 602092
• 分子式: C20H22N4O4
• 平均质量: 382.41308
• 单一同位素质量: 382.1641052
• SMILES: C1(=O)C2(c3c(N1C)cccc3)CCN(C(=O)CCn1c(=O)[nH]c(=O)cc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)c1ccccc1N(C2=O)C)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C20H22N4O4/c1-22-15-5-3-2-4-14(15)20(18(22)27)8-12-23(13-9-20)17(26)7-11-24-10-6-16(25)21-19(24)28/h2-6,10H,7-9,11-13H2,1H3,(H,21,25,28)
• InChIKey: KHXUGQHQKSEXTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.762032
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.18818189
• LogD (pH = 7.4): -0.19001962
• Log P: -0.1881583
• 摩尔折射率: 101.5787 cm^3
• 极化性: 38.562428 Å^3
• 极化表面积: 90.03 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.37
• LOG S: -2.3
• 极化表面积: 95.48 Å^2
• 可自由旋转的化学键: 3