N-[(2R,3R)-2-ethoxy-1'-(3-fluoro-4-methoxybenzoyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide

• ChemBase编号: 456403
• 分子式: C26H31FN2O4
• 平均质量: 454.5337432
• 单一同位素质量: 454.2267857
• SMILES: C12(c3c([C@H]([C@@H]1OCC)NC(=O)CC)cccc3)CCN(C(=O)c1cc(c(cc1)OC)F)CC2
• Canonical SMILES: CCO[C@H]1[C@H](NC(=O)CC)c2c(C31CCN(CC3)C(=O)c1ccc(c(c1)F)OC)cccc2
• InChI: InChI=1S/C26H31FN2O4/c1-4-22(30)28-23-18-8-6-7-9-19(18)26(24(23)33-5-2)12-14-29(15-13-26)25(31)17-10-11-21(32-3)20(27)16-17/h6-11,16,23-24H,4-5,12-15H2,1-3H3,(H,28,30)/t23-,24+/m1/s1
• InChIKey: IXEBCWSZINOELF-RPWUZVMVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.075775
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1398284
• LogD (pH = 7.4): 3.1398277
• Log P: 3.1398287
• 摩尔折射率: 124.0601 cm^3
• 极化性: 47.487587 Å^3
• 极化表面积: 67.87 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: 2.76
• LOG S: -5.7
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 2