8-[(2S)-2-hydroxypropanoyl]-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 618213
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)[C@@H](O)C)CC2)CCCc1ccccc1
• Canonical SMILES: C[C@@H](C(=O)N1CCC2(CC1)CN(C(=O)C2)CCCc1ccccc1)O
• InChI: InChI=1S/C20H28N2O3/c1-16(23)19(25)21-12-9-20(10-13-21)14-18(24)22(15-20)11-5-8-17-6-3-2-4-7-17/h2-4,6-7,16,23H,5,8-15H2,1H3/t16-/m0/s1
• InChIKey: NZANMISXIZOTDM-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2S)-2-hydroxypropanoyl]-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[(2S)-2-hydroxypropanoyl]-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(2S)-2-hydroxypropanoyl]-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 13.475159
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0662572
• LogD (pH = 7.4): 1.0662572
• Log P: 1.0662577
• 摩尔折射率: 96.9851 cm^3
• 极化性: 37.691074 Å^3
• 极化表面积: 60.85 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: 3
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.32
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5