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

• ChemBase编号: 327641
• 分子式: C26H28F2N2O3
• 平均质量: 454.5089264
• 单一同位素质量: 454.20679921
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)CC)cccc3)CCN(C(=O)/C=C/c1c(c(F)ccc1)F)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)CC)c2c(C31CCN(CC3)C(=O)/C=C/c1cccc(c1F)F)cccc2
• InChI: InChI=1S/C26H28F2N2O3/c1-3-21(31)29-24-18-8-4-5-9-19(18)26(25(24)33-2)13-15-30(16-14-26)22(32)12-11-17-7-6-10-20(27)23(17)28/h4-12,24-25H,3,13-16H2,1-2H3,(H,29,31)/b12-11+/t24-,25+/m1/s1
• InChIKey: CXSZLLKTQZBOPL-FOPYESIOSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-[(2E)-3-(2,3-difluorophenyl)prop-2-enoyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• IUPAC传统名: N-[(2R,3R)-1'-[(2E)-3-(2,3-difluorophenyl)prop-2-enoyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• 别名: N-{(2R*,3R*)-1'-[(2E)-3-(2,3-difluorophenyl)-2-propenoyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}propanamide

理论计算性质

JChem

• Acid pKa: 13.323227
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5886507
• LogD (pH = 7.4): 3.588651
• Log P: 3.5886514
• 摩尔折射率: 122.8104 cm^3
• 极化性: 46.52637 Å^3
• 极化表面积: 58.64 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: 3.34
• LOG S: -6.39
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 3