2-(1-acetylpiperidin-4-yl)-7-(cyclohexylmethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 856032
• 分子式: C22H37N3O2
• 平均质量: 375.54808
• 单一同位素质量: 375.28857744
• SMILES: C12(C(=O)N(CC3CCCCC3)CCC2)CN(C2CCN(C(=O)C)CC2)CC1
• Canonical SMILES: CC(=O)N1CCC(CC1)N1CCC2(C1)CCCN(C2=O)CC1CCCCC1
• InChI: InChI=1S/C22H37N3O2/c1-18(26)23-13-8-20(9-14-23)25-15-11-22(17-25)10-5-12-24(21(22)27)16-19-6-3-2-4-7-19/h19-20H,2-17H2,1H3
• InChIKey: DJESRTNFSCDOEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-acetylpiperidin-4-yl)-7-(cyclohexylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(1-acetylpiperidin-4-yl)-7-(cyclohexylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(1-acetyl-4-piperidinyl)-7-(cyclohexylmethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.9590358
• LogD (pH = 7.4): -1.1388177
• Log P: 1.5100622
• 摩尔折射率: 108.0683 cm^3
• 极化性: 42.276676 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.32
• LOG S: -1.81
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3