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

• ChemBase编号: 824502
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1CCC2(c3c(CC2O)cccc3)CC1
• Canonical SMILES: O=C(N1CCC2(CC1)C(O)Cc1c2cccc1)CN1C(=O)CNC1=O
• InChI: InChI=1S/C18H21N3O4/c22-14-9-12-3-1-2-4-13(12)18(14)5-7-20(8-6-18)16(24)11-21-15(23)10-19-17(21)25/h1-4,14,22H,5-11H2,(H,19,25)
• InChIKey: YIMGYBDQANDTPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.896804
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.718031
• LogD (pH = 7.4): -0.7180445
• Log P: -0.7180308
• 摩尔折射率: 89.6582 cm^3
• 极化性: 34.471603 Å^3
• 极化表面积: 89.95 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: 2
• Log P: 0.26
• LOG S: -3.24
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 2