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

• ChemBase编号: 749426
• 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(c(cc1)F)F
• Canonical SMILES: NCCC(=O)N1CCC2(CC1)CC(=O)N(C2)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C18H23F2N3O2/c19-14-2-1-13(9-15(14)20)11-23-12-18(10-17(23)25)4-7-22(8-5-18)16(24)3-6-21/h1-2,9H,3-8,10-12,21H2
• InChIKey: BYTIWMFNQKPNFT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 0.17979836
• 摩尔折射率: 89.9249 cm^3
• 极化性: 34.321335 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
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.7542534
• LogD (pH = 7.4): -1.5315158

Provided by Chembridge

• Log P: 0.79
• LOG S: -2.44
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1