N-[(2R,3R)-1'-[(3,5-difluorophenyl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methoxybenzamide

• ChemBase编号: 365444
• 分子式: C29H30F2N2O3
• 平均质量: 492.5569064
• 单一同位素质量: 492.22244927
• SMILES: C12(c3c([C@@H](NC(=O)c4c(OC)cccc4)[C@@H]1OC)cccc3)CCN(Cc1cc(cc(c1)F)F)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2ccccc2OC)c2c(C31CCN(CC3)Cc1cc(F)cc(c1)F)cccc2
• InChI: InChI=1S/C29H30F2N2O3/c1-35-25-10-6-4-8-23(25)28(34)32-26-22-7-3-5-9-24(22)29(27(26)36-2)11-13-33(14-12-29)18-19-15-20(30)17-21(31)16-19/h3-10,15-17,26-27H,11-14,18H2,1-2H3,(H,32,34)/t26-,27+/m1/s1
• InChIKey: BIGQJBHXAHMFAP-SXOMAYOGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-[(3,5-difluorophenyl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methoxybenzamide
• IUPAC传统名: N-[(2R,3R)-1'-[(3,5-difluorophenyl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methoxybenzamide
• 别名: N-[(2R*,3R*)-1'-(3,5-difluorobenzyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 14.178432
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0040865
• LogD (pH = 7.4): 3.775787
• Log P: 4.7227654
• 摩尔折射率: 135.2424 cm^3
• 极化性: 51.51453 Å^3
• 极化表面积: 50.8 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: 1
• Log P: 4.95
• LOG S: -6.06
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 4