9-[(3R)-3-hydroxy-3-phenylpropyl]-2-methyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 763361
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: N1(C(=O)CCC2(C1)CCN(CC[C@H](c1ccccc1)O)CC2)C
• Canonical SMILES: O=C1CCC2(CN1C)CCN(CC2)CC[C@H](c1ccccc1)O
• InChI: InChI=1S/C19H28N2O2/c1-20-15-19(9-7-18(20)23)10-13-21(14-11-19)12-8-17(22)16-5-3-2-4-6-16/h2-6,17,22H,7-15H2,1H3/t17-/m1/s1
• InChIKey: IBSOSXJZZNEVJA-QGZVFWFLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.4435
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.0586143
• LogD (pH = 7.4): -0.5667983
• Log P: 1.2288107
• 摩尔折射率: 92.5907 cm^3
• 极化性: 36.16203 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.28
• LOG S: -2.6
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4