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

• ChemBase编号: 631483
• 分子式: C22H32N2O2
• 平均质量: 356.50168
• 单一同位素质量: 356.24637827
• SMILES: N1(C(=O)CCC2(C1)CCN(CC[C@H](c1ccccc1)O)CC2)CC1CC1
• Canonical SMILES: O=C1CCC2(CN1CC1CC1)CCN(CC2)CC[C@H](c1ccccc1)O
• InChI: InChI=1S/C22H32N2O2/c25-20(19-4-2-1-3-5-19)9-13-23-14-11-22(12-15-23)10-8-21(26)24(17-22)16-18-6-7-18/h1-5,18,20,25H,6-17H2/t20-/m1/s1
• InChIKey: WKISCHHNBCRKAF-HXUWFJFHSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-9-[(3R)-3-hydroxy-3-phenylpropyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(cyclopropylmethyl)-9-[(3R)-3-hydroxy-3-phenylpropyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(cyclopropylmethyl)-9-[(3R)-3-hydroxy-3-phenylpropyl]-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): -1.2780372
• LogD (pH = 7.4): 0.21377908
• Log P: 2.009388
• 摩尔折射率: 104.5327 cm^3
• 极化性: 40.960423 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 2.18
• LOG S: -3.66
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6