N-[(2R,3R)-1'-[(5-chloro-2-hydroxyphenyl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]furan-2-carboxamide

• ChemBase编号: 338710
• 分子式: C26H27ClN2O4
• 平均质量: 466.95658
• 单一同位素质量: 466.16593503
• SMILES: C12(c3c([C@@H](NC(=O)c4occc4)[C@@H]1OC)cccc3)CCN(Cc1c(ccc(c1)Cl)O)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2ccco2)c2c(C31CCN(CC3)Cc1cc(Cl)ccc1O)cccc2
• InChI: InChI=1S/C26H27ClN2O4/c1-32-24-23(28-25(31)22-7-4-14-33-22)19-5-2-3-6-20(19)26(24)10-12-29(13-11-26)16-17-15-18(27)8-9-21(17)30/h2-9,14-15,23-24,30H,10-13,16H2,1H3,(H,28,31)/t23-,24+/m1/s1
• InChIKey: ANSXFLLKXANJKX-RPWUZVMVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-[(5-chloro-2-hydroxyphenyl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]furan-2-carboxamide
• IUPAC传统名: N-[(2R,3R)-1'-[(5-chloro-2-hydroxyphenyl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]furan-2-carboxamide
• 别名: N-[(2R*,3R*)-1'-(5-chloro-2-hydroxybenzyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-furamide

理论计算性质

JChem

• Acid pKa: 7.74759
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.87408996
• LogD (pH = 7.4): 2.4113448
• Log P: 2.7745624
• 摩尔折射率: 127.523 cm^3
• 极化性: 49.02168 Å^3
• 极化表面积: 74.94 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: 5
• 质子供体: 2
• Log P: 4.0
• LOG S: -5.61
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 4