(2R,3R)-3-amino-1'-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 846786
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: c1(c(c(on1)C)COC)C(=O)N1CCC2(c3c([C@H]([C@@H]2O)N)cccc3)CC1
• Canonical SMILES: COCc1c(C)onc1C(=O)N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N
• InChI: InChI=1S/C20H25N3O4/c1-12-14(11-26-2)17(22-27-12)19(25)23-9-7-20(8-10-23)15-6-4-3-5-13(15)16(21)18(20)24/h3-6,16,18,24H,7-11,21H2,1-2H3/t16-,18+/m1/s1
• InChIKey: IHZGQFOCUCTYFJ-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-amino-1'-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-3-amino-1'-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-amino-1'-{[4-(methoxymethyl)-5-methyl-3-isoxazolyl]carbonyl}-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.9285965
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.4703097
• LogD (pH = 7.4): -1.2386428
• Log P: 0.4612148
• 摩尔折射率: 101.5968 cm^3
• 极化性: 38.489906 Å^3
• 极化表面积: 101.82 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: 6
• 质子供体: 2
• Log P: -0.85
• LOG S: -2.49
• 极化表面积: 101.82 Å^2
• 可自由旋转的化学键: 3