3-{1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl}-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one

• ChemBase编号: 539613
• 分子式: C21H29FN2O5
• 平均质量: 408.4637632
• 单一同位素质量: 408.20605026
• SMILES: C1(C(=O)N(Cc2c(ccc(c2)OC)F)CCC1)(CN1CCC2(CC1)OCCO2)O
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1=O)(O)CN1CCC2(CC1)OCCO2)F
• InChI: InChI=1S/C21H29FN2O5/c1-27-17-3-4-18(22)16(13-17)14-24-8-2-5-20(26,19(24)25)15-23-9-6-21(7-10-23)28-11-12-29-21/h3-4,13,26H,2,5-12,14-15H2,1H3
• InChIKey: VSJHQLATYBZOIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl}-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one
• IUPAC传统名: 3-{1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl}-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one
• 别名: 3-(1,4-dioxa-8-azaspiro[4.5]dec-8-ylmethyl)-1-(2-fluoro-5-methoxybenzyl)-3-hydroxy-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.444156
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5364548
• LogD (pH = 7.4): 0.036318038
• Log P: 1.6854662
• 摩尔折射率: 104.4216 cm^3
• 极化性: 40.924576 Å^3
• 极化表面积: 71.47 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: 6
• 质子供体: 1
• Log P: 1.48
• LOG S: -2.35
• 极化表面积: 71.47 Å^2
• 可自由旋转的化学键: 4