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

• ChemBase编号: 865268
• 分子式: C20H25F2N3O2
• 平均质量: 377.4282064
• 单一同位素质量: 377.1914835
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)[C@H](C1CC1)N)CC2)Cc1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(cc(c1)F)CN1CC2(CC1=O)CCN(CC2)C(=O)[C@H](C1CC1)N
• InChI: InChI=1S/C20H25F2N3O2/c21-15-7-13(8-16(22)9-15)11-25-12-20(10-17(25)26)3-5-24(6-4-20)19(27)18(23)14-1-2-14/h7-9,14,18H,1-6,10-12,23H2/t18-/m0/s1
• InChIKey: FDKUASVBBHSKKJ-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2S)-2-amino-2-cyclopropylacetyl]-2-[(3,5-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[(2S)-2-amino-2-cyclopropylacetyl]-2-[(3,5-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(2S)-2-amino-2-cyclopropylacetyl]-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): -1.7755464
• LogD (pH = 7.4): -0.18444355
• Log P: 0.9353192
• 摩尔折射率: 96.9128 cm^3
• 极化性: 37.266834 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: 1.46
• LOG S: -3.2
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 4