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

• ChemBase编号: 415395
• 分子式: C20H26F2N2O4
• 平均质量: 396.4282464
• 单一同位素质量: 396.18606376
• SMILES: C1(C(=O)N(Cc2cc(c(cc2)F)F)CCC1)(CN1CCC2(CC1)OCCO2)O
• Canonical SMILES: O=C1N(CCCC1(O)CN1CCC2(CC1)OCCO2)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C20H26F2N2O4/c21-16-3-2-15(12-17(16)22)13-24-7-1-4-19(26,18(24)25)14-23-8-5-20(6-9-23)27-10-11-28-20/h2-3,12,26H,1,4-11,13-14H2
• InChIKey: BGQMDGGOZSTESW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.444522
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.257274
• LogD (pH = 7.4): 0.292379
• Log P: 1.9858394
• 摩尔折射率: 98.1748 cm^3
• 极化性: 38.125713 Å^3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.49
• LOG S: -3.0
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 4