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

• ChemBase编号: 818104
• 分子式: C20H24N4O4
• 平均质量: 384.42896
• 单一同位素质量: 384.17975527
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N1CCC2(c3c([C@H]([C@@H]2O)N)cccc3)CC1)C
• Canonical SMILES: O=C(N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C20H24N4O4/c1-23-18(27)12(11-22-19(23)28)10-15(25)24-8-6-20(7-9-24)14-5-3-2-4-13(14)16(21)17(20)26/h2-5,11,16-17,26H,6-10,21H2,1H3,(H,22,28)/t16-,17+/m1/s1
• InChIKey: DUWDOIRQJWLFFL-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.5731125
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.0385704
• LogD (pH = 7.4): -2.807044
• Log P: -1.2645233
• 摩尔折射率: 101.9853 cm^3
• 极化性: 39.49018 Å^3
• 极化表面积: 115.97 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: 5
• 质子供体: 3
• Log P: 0.48
• LOG S: -2.41
• 极化表面积: 121.42 Å^2
• 可自由旋转的化学键: 2