(2R,3R)-3-amino-1'-[5-(hydroxymethyl)furan-2-carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 846283
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: C12(c3c([C@H]([C@@H]1O)N)cccc3)CCN(C(=O)c1oc(cc1)CO)CC2
• Canonical SMILES: OCc1ccc(o1)C(=O)N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N
• InChI: InChI=1S/C19H22N2O4/c20-16-13-3-1-2-4-14(13)19(17(16)23)7-9-21(10-8-19)18(24)15-6-5-12(11-22)25-15/h1-6,16-17,22-23H,7-11,20H2/t16-,17+/m1/s1
• InChIKey: LGOPCVZCLXYMKG-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-amino-1'-[5-(hydroxymethyl)furan-2-carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-3-amino-1'-[5-(hydroxymethyl)furan-2-carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-amino-1'-[5-(hydroxymethyl)-2-furoyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.460431
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.0831454
• LogD (pH = 7.4): -1.8514786
• Log P: -0.15162095
• 摩尔折射率: 92.8943 cm^3
• 极化性: 35.67871 Å^3
• 极化表面积: 99.93 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: -0.12
• LOG S: -2.9
• 极化表面积: 99.93 Å^2
• 可自由旋转的化学键: 2