3-{2,8-diazaspiro[4.5]decan-2-ylmethyl}-3-hydroxy-1-(2-phenylethyl)piperidin-2-one

• ChemBase编号: 369480
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: C1(C(=O)N(CCc2ccccc2)CCC1)(CN1CC2(CC1)CCNCC2)O
• Canonical SMILES: O=C1N(CCCC1(O)CN1CCC2(C1)CCNCC2)CCc1ccccc1
• InChI: InChI=1S/C22H33N3O2/c26-20-22(27,18-24-16-11-21(17-24)9-12-23-13-10-21)8-4-14-25(20)15-7-19-5-2-1-3-6-19/h1-3,5-6,23,27H,4,7-18H2
• InChIKey: UGQSODQMDPCLRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2,8-diazaspiro[4.5]decan-2-ylmethyl}-3-hydroxy-1-(2-phenylethyl)piperidin-2-one
• IUPAC传统名: 3-{2,8-diazaspiro[4.5]decan-2-ylmethyl}-3-hydroxy-1-(2-phenylethyl)piperidin-2-one
• 别名: 3-(2,8-diazaspiro[4.5]dec-2-ylmethyl)-3-hydroxy-1-(2-phenylethyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.474712
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.3582163
• LogD (pH = 7.4): -3.9896517
• Log P: 1.3341331
• 摩尔折射率: 108.2401 cm^3
• 极化性: 42.490368 Å^3
• 极化表面积: 55.81 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: 4
• 质子供体: 2
• Log P: 2.21
• LOG S: -3.8
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 5