5-{2-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-2-oxoethyl}-2,6-dimethyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 471515
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1CCC2(c3c([C@H]([C@@H]2O)N)cccc3)CC1
• Canonical SMILES: O=C(N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N)Cc1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C21H26N4O3/c1-12-15(20(28)24-13(2)23-12)11-17(26)25-9-7-21(8-10-25)16-6-4-3-5-14(16)18(22)19(21)27/h3-6,18-19,27H,7-11,22H2,1-2H3,(H,23,24,28)/t18-,19+/m1/s1
• InChIKey: JCMKDMHDJNVYIY-MOPGFXCFSA-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}-2,6-dimethyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-{2-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-2-oxoethyl}-2,6-dimethyl-3H-pyrimidin-4-one
• 别名: 5-{2-[(2R*,3R*)-3-amino-2-hydroxy-2,3-dihydro-1'H-spiro[indene-1,4'-piperidin]-1'-yl]-2-oxoethyl}-2,6-dimethyl-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.468619
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.7047393
• LogD (pH = 7.4): -2.4470165
• Log P: -1.27897
• 摩尔折射率: 106.2881 cm^3
• 极化性: 40.817562 Å^3
• 极化表面积: 108.02 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: 0.56
• LOG S: -2.47
• 极化表面积: 112.31 Å^2
• 可自由旋转的化学键: 2