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

• ChemBase编号: 727554
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: C12([C@H]([C@@H](c3c1cccc3)n1cncc1)O)CCN(c1nc(ccn1)OC)CC2
• Canonical SMILES: COc1ccnc(n1)N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)n1cncc1
• InChI: InChI=1S/C21H23N5O2/c1-28-17-6-9-23-20(24-17)25-11-7-21(8-12-25)16-5-3-2-4-15(16)18(19(21)27)26-13-10-22-14-26/h2-6,9-10,13-14,18-19,27H,7-8,11-12H2,1H3/t18-,19+/m1/s1
• InChIKey: QAMDBZXGLBDAIL-MOPGFXCFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.835198
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7696841
• LogD (pH = 7.4): 2.2832773
• Log P: 2.341505
• 摩尔折射率: 106.7445 cm^3
• 极化性: 40.097614 Å^3
• 极化表面积: 76.3 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: 5
• 质子供体: 1
• Log P: 2.18
• LOG S: -3.82
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 3