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

• ChemBase编号: 325739
• 分子式: C24H28F2N2O2
• 平均质量: 414.4881264
• 单一同位素质量: 414.21188459
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)CC)cccc3)CCN(Cc1c(cc(cc1)F)F)CC2
• Canonical SMILES: CCC(=O)N[C@@H]1c2ccccc2C2([C@H]1OC)CCN(CC2)Cc1ccc(cc1F)F
• InChI: InChI=1S/C24H28F2N2O2/c1-3-21(29)27-22-18-6-4-5-7-19(18)24(23(22)30-2)10-12-28(13-11-24)15-16-8-9-17(25)14-20(16)26/h4-9,14,22-23H,3,10-13,15H2,1-2H3,(H,27,29)/t22-,23+/m1/s1
• InChIKey: PBVFIXUYVWDFCG-PKTZIBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.945567
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0676323
• LogD (pH = 7.4): 2.8415995
• Log P: 3.7267983
• 摩尔折射率: 112.7356 cm^3
• 极化性: 43.304173 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 3.68
• LOG S: -4.56
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3