3-cyclopentyl-1-{2-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-2,7-diazaspiro[4.5]decan-7-yl}propan-1-one

• ChemBase编号: 686336
• 分子式: C21H35N5O
• 平均质量: 373.5355
• 单一同位素质量: 373.28416077
• SMILES: c1(ncnn1CC)CN1CC2(CN(C(=O)CCC3CCCC3)CCC2)CC1
• Canonical SMILES: CCn1ncnc1CN1CCC2(C1)CCCN(C2)C(=O)CCC1CCCC1
• InChI: InChI=1S/C21H35N5O/c1-2-26-19(22-17-23-26)14-24-13-11-21(15-24)10-5-12-25(16-21)20(27)9-8-18-6-3-4-7-18/h17-18H,2-16H2,1H3
• InChIKey: PLUCNTBPWXPUCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopentyl-1-{2-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-2,7-diazaspiro[4.5]decan-7-yl}propan-1-one
• IUPAC传统名: 3-cyclopentyl-1-{2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2,7-diazaspiro[4.5]decan-7-yl}propan-1-one
• 别名: 7-(3-cyclopentylpropanoyl)-2-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.70169806
• LogD (pH = 7.4): 2.0309784
• Log P: 2.1627378
• 摩尔折射率: 119.5839 cm^3
• 极化性: 41.71073 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.05
• LOG S: -4.53
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6