8-(4-amino-3-hydroxybutanoyl)-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 569738
• 分子式: C19H27N3O5
• 平均质量: 377.43478
• 单一同位素质量: 377.19507098
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)CC(O)CN)CC2)CCOc1ccccc1
• Canonical SMILES: NCC(CC(=O)N1CCC2(CC1)CN(C(=O)O2)CCOc1ccccc1)O
• InChI: InChI=1S/C19H27N3O5/c20-13-15(23)12-17(24)21-8-6-19(7-9-21)14-22(18(25)27-19)10-11-26-16-4-2-1-3-5-16/h1-5,15,23H,6-14,20H2
• InChIKey: USGGCMHOOLANTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(4-amino-3-hydroxybutanoyl)-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(4-amino-3-hydroxybutanoyl)-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-(4-amino-3-hydroxybutanoyl)-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 14.680393
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.6060245
• LogD (pH = 7.4): -2.575284
• Log P: -0.6311033
• 摩尔折射率: 98.0996 cm^3
• 极化性: 38.79718 Å^3
• 极化表面积: 105.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.02
• LOG S: -2.82
• 极化表面积: 105.33 Å^2
• 可自由旋转的化学键: 7