N-[(2R,3R)-1'-[(3-chloro-4-hydroxyphenyl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-3-fluorobenzamide

• ChemBase编号: 388048
• 分子式: C28H28ClFN2O3
• 平均质量: 494.9849232
• 单一同位素质量: 494.17724867
• SMILES: C12(c3c([C@@H](NC(=O)c4cc(F)ccc4)[C@@H]1OC)cccc3)CCN(Cc1cc(c(cc1)O)Cl)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2cccc(c2)F)c2c(C31CCN(CC3)Cc1ccc(c(c1)Cl)O)cccc2
• InChI: InChI=1S/C28H28ClFN2O3/c1-35-26-25(31-27(34)19-5-4-6-20(30)16-19)21-7-2-3-8-22(21)28(26)11-13-32(14-12-28)17-18-9-10-24(33)23(29)15-18/h2-10,15-16,25-26,33H,11-14,17H2,1H3,(H,31,34)/t25-,26+/m1/s1
• InChIKey: HYHPIXHTTCIPGQ-FTJBHMTQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-[(3-chloro-4-hydroxyphenyl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-3-fluorobenzamide
• IUPAC传统名: N-[(2R,3R)-1'-[(3-chloro-4-hydroxyphenyl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-3-fluorobenzamide
• 别名: N-[(2R*,3R*)-1'-(3-chloro-4-hydroxybenzyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-3-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 7.743847
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3375232
• LogD (pH = 7.4): 3.994651
• Log P: 4.2416406
• 摩尔折射率: 135.3485 cm^3
• 极化性: 51.826267 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.88
• LOG S: -6.25
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4