1-{4-[7-(2-cyclohexylethyl)-2,7-diazaspiro[4.5]decane-2-carbonyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 566922
• 分子式: C24H41N3O2
• 平均质量: 403.60124
• 单一同位素质量: 403.31987757
• SMILES: N1(C(=O)C2CCN(C(=O)C)CC2)CC2(CN(CCC3CCCCC3)CCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2)CCC1CCCCC1)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C24H41N3O2/c1-20(28)26-15-9-22(10-16-26)23(29)27-17-12-24(19-27)11-5-13-25(18-24)14-8-21-6-3-2-4-7-21/h21-22H,2-19H2,1H3
• InChIKey: UJQCWYGHRSOCJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[7-(2-cyclohexylethyl)-2,7-diazaspiro[4.5]decane-2-carbonyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[7-(2-cyclohexylethyl)-2,7-diazaspiro[4.5]decane-2-carbonyl]piperidin-1-yl}ethanone
• 别名: 2-[(1-acetyl-4-piperidinyl)carbonyl]-7-(2-cyclohexylethyl)-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2754973
• LogD (pH = 7.4): -0.1923542
• Log P: 2.1592646
• 摩尔折射率: 117.4614 cm^3
• 极化性: 45.95955 Å^3
• 极化表面积: 43.86 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 1.7
• LOG S: -2.54
• 极化表面积: 43.86 Å^2