2-(1-ethylpiperidin-4-yl)-7-{[4-(propan-2-yl)phenyl]methyl}-2,7-diazaspiro[4.5]decane

• ChemBase编号: 757912
• 分子式: C25H41N3
• 平均质量: 383.61314
• 单一同位素质量: 383.33004833
• SMILES: N1(CC2(CN(Cc3ccc(cc3)C(C)C)CCC2)CC1)C1CCN(CC1)CC
• Canonical SMILES: CCN1CCC(CC1)N1CCC2(C1)CCCN(C2)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C25H41N3/c1-4-26-15-10-24(11-16-26)28-17-13-25(20-28)12-5-14-27(19-25)18-22-6-8-23(9-7-22)21(2)3/h6-9,21,24H,4-5,10-20H2,1-3H3
• InChIKey: ARUBPFUTFQHAML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-ethylpiperidin-4-yl)-7-{[4-(propan-2-yl)phenyl]methyl}-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 2-(1-ethylpiperidin-4-yl)-7-[(4-isopropylphenyl)methyl]-2,7-diazaspiro[4.5]decane
• 别名: 2-(1-ethyl-4-piperidinyl)-7-(4-isopropylbenzyl)-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.4408891
• LogD (pH = 7.4): -0.014279489
• Log P: 4.0910482
• 摩尔折射率: 121.7728 cm^3
• 极化性: 47.71247 Å^3
• 极化表面积: 9.72 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: 3
• 质子供体: 0
• Log P: 4.97
• LOG S: -2.83
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 3