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

• ChemBase编号: 325607
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: C12(c3c([C@H]([C@@H]1O)N)cccc3)CCN(C(=O)c1ncc(nc1)O)CC2
• Canonical SMILES: Oc1cnc(cn1)C(=O)N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N
• InChI: InChI=1S/C18H20N4O3/c19-15-11-3-1-2-4-12(11)18(16(15)24)5-7-22(8-6-18)17(25)13-9-21-14(23)10-20-13/h1-4,9-10,15-16,24H,5-8,19H2,(H,21,23)/t15-,16+/m1/s1
• InChIKey: ZUVNHHNAFYOBPD-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.796595
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.0483174
• LogD (pH = 7.4): -1.7968142
• Log P: -0.5320044
• 摩尔折射率: 91.4186 cm^3
• 极化性: 35.179733 Å^3
• 极化表面积: 112.57 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.82
• LOG S: -2.29
• 极化表面积: 112.57 Å^2
• 可自由旋转的化学键: 1