8-(1-aminocyclopropanecarbonyl)-2-[(3,4-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 429523
• 分子式: C19H23F2N3O2
• 平均质量: 363.4016264
• 单一同位素质量: 363.17583343
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)C1(CC1)N)CC2)Cc1cc(c(cc1)F)F
• Canonical SMILES: O=C1CC2(CN1Cc1ccc(c(c1)F)F)CCN(CC2)C(=O)C1(N)CC1
• InChI: InChI=1S/C19H23F2N3O2/c20-14-2-1-13(9-15(14)21)11-24-12-18(10-16(24)25)5-7-23(8-6-18)17(26)19(22)3-4-19/h1-2,9H,3-8,10-12,22H2
• InChIKey: PAPGUIBMISMPDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1-aminocyclopropanecarbonyl)-2-[(3,4-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-(1-aminocyclopropanecarbonyl)-2-[(3,4-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(1-aminocyclopropyl)carbonyl]-2-(3,4-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): -1.9439723
• LogD (pH = 7.4): -0.28390592
• Log P: 0.6364973
• 摩尔折射率: 92.4765 cm^3
• 极化性: 35.437607 Å^3
• 极化表面积: 66.64 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: 3
• 质子供体: 1
• Log P: 0.47
• LOG S: -2.25
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 3