3-fluoro-N-[(2R,3R)-2-methoxy-1'-{[5-(propan-2-yl)-1H-pyrazol-3-yl]methyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]benzamide

• ChemBase编号: 417259
• 分子式: C28H33FN4O2
• 平均质量: 476.5856232
• 单一同位素质量: 476.25875454
• SMILES: C12(c3c([C@@H](NC(=O)c4cc(F)ccc4)[C@@H]1OC)cccc3)CCN(Cc1n[nH]c(c1)C(C)C)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2cccc(c2)F)c2c(C31CCN(CC3)Cc1n[nH]c(c1)C(C)C)cccc2
• InChI: InChI=1S/C28H33FN4O2/c1-18(2)24-16-21(31-32-24)17-33-13-11-28(12-14-33)23-10-5-4-9-22(23)25(26(28)35-3)30-27(34)19-7-6-8-20(29)15-19/h4-10,15-16,18,25-26H,11-14,17H2,1-3H3,(H,30,34)(H,31,32)/t25-,26+/m1/s1
• InChIKey: DIJANJWHFYSNIR-FTJBHMTQSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-N-[(2R,3R)-2-methoxy-1'-{[5-(propan-2-yl)-1H-pyrazol-3-yl]methyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]benzamide
• IUPAC传统名: 3-fluoro-N-[(2R,3R)-1'-[(5-isopropyl-1H-pyrazol-3-yl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]benzamide
• 别名: 3-fluoro-N-{(2R*,3R*)-1'-[(5-isopropyl-1H-pyrazol-3-yl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}benzamide

理论计算性质

JChem

• Acid pKa: 13.033796
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8895937
• LogD (pH = 7.4): 3.6301284
• Log P: 4.2104473
• 摩尔折射率: 135.8733 cm^3
• 极化性: 51.580555 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.17
• LOG S: -6.34
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 4