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

• ChemBase编号: 622223
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: C12([C@H]([C@H](n3c(ncc3)C)c3c1cccc3)O)CCN(C(=O)c1occc1)CC2
• Canonical SMILES: O[C@H]1[C@@H](c2c(C31CCN(CC3)C(=O)c1ccco1)cccc2)n1ccnc1C
• InChI: InChI=1S/C22H23N3O3/c1-15-23-10-13-25(15)19-16-5-2-3-6-17(16)22(20(19)26)8-11-24(12-9-22)21(27)18-7-4-14-28-18/h2-7,10,13-14,19-20,26H,8-9,11-12H2,1H3/t19-,20+/m1/s1
• InChIKey: BMVYFHVKZYNBJH-UXHICEINSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.843911
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5215148
• LogD (pH = 7.4): 1.3095715
• Log P: 1.5227032
• 摩尔折射率: 104.6323 cm^3
• 极化性: 39.778248 Å^3
• 极化表面积: 71.5 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: 1
• Log P: 0.7
• LOG S: -2.55
• 极化表面积: 71.5 Å^2
• 可自由旋转的化学键: 2