2-[(3,4-difluorophenyl)methyl]-8-(morpholine-2-carbonyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 337150
• 分子式: C20H25F2N3O3
• 平均质量: 393.4276064
• 单一同位素质量: 393.18639812
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)C1OCCNC1)CC2)Cc1cc(c(cc1)F)F
• Canonical SMILES: O=C1CC2(CN1Cc1ccc(c(c1)F)F)CCN(CC2)C(=O)C1CNCCO1
• InChI: InChI=1S/C20H25F2N3O3/c21-15-2-1-14(9-16(15)22)12-25-13-20(10-18(25)26)3-6-24(7-4-20)19(27)17-11-23-5-8-28-17/h1-2,9,17,23H,3-8,10-13H2
• InChIKey: APHIULDFOAABBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,4-difluorophenyl)methyl]-8-(morpholine-2-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(3,4-difluorophenyl)methyl]-8-(morpholine-2-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3,4-difluorobenzyl)-8-(2-morpholinylcarbonyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 17.99217
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8245118
• LogD (pH = 7.4): -0.12811881
• Log P: 0.36882186
• 摩尔折射率: 98.8199 cm^3
• 极化性: 38.005165 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.28
• LOG S: -3.62
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3