(2R,3R)-3-(1H-imidazol-1-yl)-1'-(pyrazine-2-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 460774
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: C12([C@H]([C@@H](c3c1cccc3)n1cncc1)O)CCN(C(=O)c1nccnc1)CC2
• Canonical SMILES: O[C@H]1[C@H](n2cncc2)c2c(C31CCN(CC3)C(=O)c1cnccn1)cccc2
• InChI: InChI=1S/C21H21N5O2/c27-19-18(26-12-9-23-14-26)15-3-1-2-4-16(15)21(19)5-10-25(11-6-21)20(28)17-13-22-7-8-24-17/h1-4,7-9,12-14,18-19,27H,5-6,10-11H2/t18-,19+/m1/s1
• InChIKey: CFMFNUSLIVHFQW-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-(1H-imidazol-1-yl)-1'-(pyrazine-2-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-3-(imidazol-1-yl)-1'-(pyrazine-2-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-(1H-imidazol-1-yl)-1'-(2-pyrazinylcarbonyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.84385
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.23185234
• LogD (pH = 7.4): 0.23233992
• Log P: 0.28989723
• 摩尔折射率: 103.1149 cm^3
• 极化性: 39.359215 Å^3
• 极化表面积: 84.14 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: 1
• Log P: -0.81
• LOG S: -2.56
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 2