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

• ChemBase编号: 572032
• 分子式: C22H34N2O3
• 平均质量: 374.51696
• 单一同位素质量: 374.25694296
• SMILES: N1(C(=O)CCC2(C1)CCN(CC[C@@H](c1ccccc1)O)CC2)CCCOC
• Canonical SMILES: COCCCN1CC2(CCN(CC2)CC[C@@H](c2ccccc2)O)CCC1=O
• InChI: InChI=1S/C22H34N2O3/c1-27-17-5-13-24-18-22(10-8-21(24)26)11-15-23(16-12-22)14-9-20(25)19-6-3-2-4-7-19/h2-4,6-7,20,25H,5,8-18H2,1H3/t20-/m0/s1
• InChIKey: UIUQWFZIGAJWDX-FQEVSTJZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.4435
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.04563
• LogD (pH = 7.4): -0.553814
• Log P: 1.241795
• 摩尔折射率: 108.4996 cm^3
• 极化性: 42.377136 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.5
• LOG S: -3.21
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 8