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

• ChemBase编号: 575148
• 分子式: C20H26F2N2O4
• 平均质量: 396.4282464
• 单一同位素质量: 396.18606376
• SMILES: C1(C(=O)N(Cc2c(c(F)ccc2)F)CCC1)(CN1CCC2(CC1)OCCO2)O
• Canonical SMILES: O=C1N(CCCC1(O)CN1CCC2(CC1)OCCO2)Cc1cccc(c1F)F
• InChI: InChI=1S/C20H26F2N2O4/c21-16-4-1-3-15(17(16)22)13-24-8-2-5-19(26,18(24)25)14-23-9-6-20(7-10-23)27-11-12-28-20/h1,3-4,26H,2,5-14H2
• InChIKey: ULTYXYTZMBDNMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,3-difluorophenyl)methyl]-3-{1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl}-3-hydroxypiperidin-2-one
• IUPAC传统名: 1-[(2,3-difluorophenyl)methyl]-3-{1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl}-3-hydroxypiperidin-2-one
• 别名: 1-(2,3-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: 12.444131
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2343442
• LogD (pH = 7.4): 0.3402139
• Log P: 1.9858394
• 摩尔折射率: 98.1748 cm^3
• 极化性: 38.125572 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: -2.94
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 4