8-(3-aminopropanoyl)-2-[(3,5-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 493455
• 分子式: C18H23F2N3O2
• 平均质量: 351.3909264
• 单一同位素质量: 351.17583343
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)CCN)CC2)Cc1cc(cc(c1)F)F
• Canonical SMILES: NCCC(=O)N1CCC2(CC1)CC(=O)N(C2)Cc1cc(F)cc(c1)F
• InChI: InChI=1S/C18H23F2N3O2/c19-14-7-13(8-15(20)9-14)11-23-12-18(10-17(23)25)2-5-22(6-3-18)16(24)1-4-21/h7-9H,1-6,10-12,21H2
• InChIKey: OBOMLGKBTKINPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(3-aminopropanoyl)-2-[(3,5-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-(3-aminopropanoyl)-2-[(3,5-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-beta-alanyl-2-(3,5-difluorobenzyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.7542534
• LogD (pH = 7.4): -1.5315158
• Log P: 0.17979836
• 摩尔折射率: 89.9249 cm^3
• 极化性: 34.323395 Å^3
• 极化表面积: 66.64 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: 3
• 质子供体: 1
• Log P: 0.92
• LOG S: -2.55
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 4