8-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 743720
• 分子式: C17H23N3O4
• 平均质量: 333.38222
• 单一同位素质量: 333.16885623
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)[C@H](Cc1ccc(cc1)O)N)CC2)C
• Canonical SMILES: N[C@H](C(=O)N1CCC2(CC1)CN(C(=O)O2)C)Cc1ccc(cc1)O
• InChI: InChI=1S/C17H23N3O4/c1-19-11-17(24-16(19)23)6-8-20(9-7-17)15(22)14(18)10-12-2-4-13(21)5-3-12/h2-5,14,21H,6-11,18H2,1H3/t14-/m0/s1
• InChIKey: GJSUKXHVLMDAAC-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-methyl-8-L-tyrosyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 9.518394
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3703232
• LogD (pH = 7.4): -0.6802867
• Log P: -0.12040471
• 摩尔折射率: 87.9793 cm^3
• 极化性: 34.405277 Å^3
• 极化表面积: 96.1 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: 5
• 质子供体: 2
• Log P: 0.73
• LOG S: -1.68
• 极化表面积: 96.1 Å^2
• 可自由旋转的化学键: 3