8-(4-amino-3-hydroxybutanoyl)-2-[(3,5-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 540871
• 分子式: C19H25F2N3O3
• 平均质量: 381.4169064
• 单一同位素质量: 381.18639812
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)CC(O)CN)CC2)Cc1cc(cc(c1)F)F
• Canonical SMILES: NCC(CC(=O)N1CCC2(CC1)CC(=O)N(C2)Cc1cc(F)cc(c1)F)O
• InChI: InChI=1S/C19H25F2N3O3/c20-14-5-13(6-15(21)7-14)11-24-12-19(9-18(24)27)1-3-23(4-2-19)17(26)8-16(25)10-22/h5-7,16,25H,1-4,8-12,22H2
• InChIKey: GMCQLSHTXAWVTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(4-amino-3-hydroxybutanoyl)-2-[(3,5-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-(4-amino-3-hydroxybutanoyl)-2-[(3,5-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-(4-amino-3-hydroxybutanoyl)-2-(3,5-difluorobenzyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 14.680393
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.4254582
• LogD (pH = 7.4): -2.3947175
• Log P: -0.45053658
• 摩尔折射率: 95.8874 cm^3
• 极化性: 36.822674 Å^3
• 极化表面积: 86.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.62
• LOG S: -2.51
• 极化表面积: 86.87 Å^2
• 可自由旋转的化学键: 5