N-[(2R,3R)-1'-[2-(2-fluorophenyl)acetyl]-2-(prop-2-en-1-yloxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methoxyacetamide

• ChemBase编号: 426168
• 分子式: C27H31FN2O4
• 平均质量: 466.5444432
• 单一同位素质量: 466.2267857
• SMILES: C12(c3c([C@H]([C@@H]1OCC=C)NC(=O)COC)cccc3)CCN(C(=O)Cc1c(F)cccc1)CC2
• Canonical SMILES: C=CCO[C@H]1[C@H](NC(=O)COC)c2c(C31CCN(CC3)C(=O)Cc1ccccc1F)cccc2
• InChI: InChI=1S/C27H31FN2O4/c1-3-16-34-26-25(29-23(31)18-33-2)20-9-5-6-10-21(20)27(26)12-14-30(15-13-27)24(32)17-19-8-4-7-11-22(19)28/h3-11,25-26H,1,12-18H2,2H3,(H,29,31)/t25-,26+/m1/s1
• InChIKey: OHVUOBFCJZNHRP-FTJBHMTQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-[2-(2-fluorophenyl)acetyl]-2-(prop-2-en-1-yloxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methoxyacetamide
• IUPAC传统名: N-[(2R,3R)-1'-[2-(2-fluorophenyl)acetyl]-2-(prop-2-en-1-yloxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methoxyacetamide
• 别名: N-{(2R*,3R*)-2-(allyloxy)-1'-[(2-fluorophenyl)acetyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}-2-methoxyacetamide

理论计算性质

JChem

• 极化性: 49.307007 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 12.612046
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7774496
• LogD (pH = 7.4): 2.7774475
• Log P: 2.7774498
• 摩尔折射率: 127.8889 cm^3

Provided by Chembridge

• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1
• Log P: 4.23
• LOG S: -4.74