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

• ChemBase编号: 396168
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)[C@@H](N)CCO)CC2)CCc1ccccc1
• Canonical SMILES: OCC[C@@H](C(=O)N1CCC2(CC1)OC(=O)N(C2)CCc1ccccc1)N
• InChI: InChI=1S/C19H27N3O4/c20-16(7-13-23)17(24)21-11-8-19(9-12-21)14-22(18(25)26-19)10-6-15-4-2-1-3-5-15/h1-5,16,23H,6-14,20H2/t16-/m0/s1
• InChIKey: RMYJKZKYPZFPRY-INIZCTEOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.904881
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.7260602
• LogD (pH = 7.4): -1.0352811
• Log P: -0.28688234
• 摩尔折射率: 97.1561 cm^3
• 极化性: 38.090717 Å^3
• 极化表面积: 96.1 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.31
• LOG S: -2.95
• 极化表面积: 96.1 Å^2
• 可自由旋转的化学键: 6