2,2-difluoro-1-[(2R,3R)-2-hydroxy-3-(1H-imidazol-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]propan-1-one

• ChemBase编号: 777110
• 分子式: C19H21F2N3O2
• 平均质量: 361.3857464
• 单一同位素质量: 361.16018337
• SMILES: C12([C@H]([C@@H](c3c1cccc3)n1cncc1)O)CCN(C(=O)C(F)(F)C)CC2
• Canonical SMILES: O=C(C(F)(F)C)N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)n1cncc1
• InChI: InChI=1S/C19H21F2N3O2/c1-18(20,21)17(26)23-9-6-19(7-10-23)14-5-3-2-4-13(14)15(16(19)25)24-11-8-22-12-24/h2-5,8,11-12,15-16,25H,6-7,9-10H2,1H3/t15-,16+/m1/s1
• InChIKey: KTYKABDETYVGFX-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-difluoro-1-[(2R,3R)-2-hydroxy-3-(1H-imidazol-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]propan-1-one
• IUPAC传统名: 2,2-difluoro-1-[(2R,3R)-2-hydroxy-3-(imidazol-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]propan-1-one
• 别名: (2R*,3R*)-1'-(2,2-difluoropropanoyl)-3-(1H-imidazol-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.843851
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.85509884
• LogD (pH = 7.4): 1.3192909
• Log P: 1.3768482
• 摩尔折射率: 92.2725 cm^3
• 极化性: 34.92763 Å^3
• 极化表面积: 58.36 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: 3
• 质子供体: 1
• Log P: 0.41
• LOG S: -2.18
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 2