9-[(3S)-3-hydroxy-3-phenylpropyl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 414302
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: N1(C(=O)CCC2(C1)CCN(CC[C@@H](c1ccccc1)O)CC2)CCO
• Canonical SMILES: OCCN1CC2(CCN(CC2)CC[C@@H](c2ccccc2)O)CCC1=O
• InChI: InChI=1S/C20H30N2O3/c23-15-14-22-16-20(8-6-19(22)25)9-12-21(13-10-20)11-7-18(24)17-4-2-1-3-5-17/h1-5,18,23-24H,6-16H2/t18-/m0/s1
• InChIKey: AITBKZGCBNLWGR-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(3S)-3-hydroxy-3-phenylpropyl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(3S)-3-hydroxy-3-phenylpropyl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-hydroxyethyl)-9-[(3S)-3-hydroxy-3-phenylpropyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 14.412493
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.748716
• LogD (pH = 7.4): -1.2569002
• Log P: 0.5387087
• 摩尔折射率: 98.883 cm^3
• 极化性: 38.621113 Å^3
• 极化表面积: 64.01 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: 4
• 质子供体: 2
• Log P: 0.65
• LOG S: -2.28
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 6