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

• ChemBase编号: 471047
• 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(C(=O)c1nc(c[nH]1)C)CC2
• Canonical SMILES: Cc1c[nH]c(n1)C(=O)N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)n1cncc1
• InChI: InChI=1S/C21H23N5O2/c1-14-12-23-19(24-14)20(28)25-9-6-21(7-10-25)16-5-3-2-4-15(16)17(18(21)27)26-11-8-22-13-26/h2-5,8,11-13,17-18,27H,6-7,9-10H2,1H3,(H,23,24)/t17-,18+/m1/s1
• InChIKey: MVRRDPUCMGBGGC-MSOLQXFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.242213
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.2062792
• LogD (pH = 7.4): 0.6721967
• Log P: 0.7298368
• 摩尔折射率: 104.8242 cm^3
• 极化性: 39.73537 Å^3
• 极化表面积: 87.04 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: 4
• 质子供体: 2
• Log P: -0.22
• LOG S: -3.08
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 2