5-(2-{2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}-2-oxoethyl)-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 421942
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CC(=O)N1CCC2(c3c(CC2O)cccc3)CC1
• Canonical SMILES: O=C(N1CCC2(CC1)C(O)Cc1c2cccc1)Cc1c(C)[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C20H23N3O4/c1-12-14(18(26)22-19(27)21-12)11-17(25)23-8-6-20(7-9-23)15-5-3-2-4-13(15)10-16(20)24/h2-5,16,24H,6-11H2,1H3,(H2,21,22,26,27)
• InChIKey: VLJBODNQNANFRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}-2-oxoethyl)-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-(2-{2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}-2-oxoethyl)-6-methyl-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-[2-(2-hydroxy-2,3-dihydro-1'H-spiro[indene-1,4'-piperidin]-1'-yl)-2-oxoethyl]-6-methyl-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.937764
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.102826424
• LogD (pH = 7.4): -0.10405345
• Log P: -0.10281064
• 摩尔折射率: 100.0427 cm^3
• 极化性: 37.88888 Å^3
• 极化表面积: 98.74 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: 3
• Log P: 1.86
• LOG S: -3.48
• 极化表面积: 106.26 Å^2
• 可自由旋转的化学键: 2