N-[(2R,3R)-2-methoxy-1'-[(2,3,6-trifluorophenyl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenylacetamide

• ChemBase编号: 330851
• 分子式: C29H29F3N2O2
• 平均质量: 494.5479696
• 单一同位素质量: 494.21811284
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)Cc1ccccc1)cccc3)CCN(Cc1c(c(ccc1F)F)F)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)Cc2ccccc2)c2c(C31CCN(CC3)Cc1c(F)ccc(c1F)F)cccc2
• InChI: InChI=1S/C29H29F3N2O2/c1-36-28-27(33-25(35)17-19-7-3-2-4-8-19)20-9-5-6-10-22(20)29(28)13-15-34(16-14-29)18-21-23(30)11-12-24(31)26(21)32/h2-12,27-28H,13-18H2,1H3,(H,33,35)/t27-,28+/m1/s1
• InChIKey: GHJIAJAYCWQXDV-IZLXSDGUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-methoxy-1'-[(2,3,6-trifluorophenyl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenylacetamide
• IUPAC传统名: N-[(2R,3R)-2-methoxy-1'-[(2,3,6-trifluorophenyl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenylacetamide
• 别名: N-[(2R*,3R*)-2-methoxy-1'-(2,3,6-trifluorobenzyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 12.544443
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4829135
• LogD (pH = 7.4): 4.2522607
• Log P: 5.003304
• 摩尔折射率: 133.047 cm^3
• 极化性: 50.719612 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.94
• LOG S: -6.45
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5