2-ethyl-8-[4-(piperidin-3-ylmethyl)benzoyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 784476
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)c1ccc(CC3CNCCC3)cc1)CC2)CC
• Canonical SMILES: CCN1CC2(CC1=O)CCN(CC2)C(=O)c1ccc(cc1)CC1CCCNC1
• InChI: InChI=1S/C23H33N3O2/c1-2-25-17-23(15-21(25)27)9-12-26(13-10-23)22(28)20-7-5-18(6-8-20)14-19-4-3-11-24-16-19/h5-8,19,24H,2-4,9-17H2,1H3
• InChIKey: IAAQYDDHNFXNQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-8-[4-(piperidin-3-ylmethyl)benzoyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-ethyl-8-[4-(piperidin-3-ylmethyl)benzoyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-ethyl-8-[4-(piperidin-3-ylmethyl)benzoyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.531307
• LogD (pH = 7.4): -0.9658084
• Log P: 1.6956081
• 摩尔折射率: 112.1845 cm^3
• 极化性: 43.09467 Å^3
• 极化表面积: 52.65 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: 1.63
• LOG S: -3.39
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4