2-benzyl-8-[(3-hydroxypiperidin-3-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one

• ChemBase编号: 365633
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N1(C(=O)C2(CC1)CCN(CC1(O)CNCCC1)CC2)Cc1ccccc1
• Canonical SMILES: O=C1N(CCC21CCN(CC2)CC1(O)CCCNC1)Cc1ccccc1
• InChI: InChI=1S/C21H31N3O2/c25-19-20(10-14-24(19)15-18-5-2-1-3-6-18)8-12-23(13-9-20)17-21(26)7-4-11-22-16-21/h1-3,5-6,22,26H,4,7-17H2
• InChIKey: JHIUDUOAZSNLCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-benzyl-8-[(3-hydroxypiperidin-3-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one
• IUPAC传统名: 2-benzyl-8-[(3-hydroxypiperidin-3-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one
• 别名: 2-benzyl-8-[(3-hydroxypiperidin-3-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one

理论计算性质

JChem

• Acid pKa: 14.050905
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.621848
• LogD (pH = 7.4): -2.1682777
• Log P: 1.045472
• 摩尔折射率: 103.4851 cm^3
• 极化性: 40.64523 Å^3
• 极化表面积: 55.81 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: 4
• 质子供体: 2
• Log P: 1.54
• LOG S: -3.12
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 4