7-cyclopentyl-2-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 649556
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: C12(C(=O)N(C3CCCC3)CCC2)CN(C(=O)CCCn2ncnc2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C1CCCC1)CCCn1cncn1
• InChI: InChI=1S/C19H29N5O2/c25-17(7-3-10-23-15-20-14-21-23)22-12-9-19(13-22)8-4-11-24(18(19)26)16-5-1-2-6-16/h14-16H,1-13H2
• InChIKey: GBLCCGSGZLPCDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclopentyl-2-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-cyclopentyl-2-[4-(1,2,4-triazol-1-yl)butanoyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-cyclopentyl-2-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.66501665
• LogD (pH = 7.4): 0.6652608
• Log P: 0.6652639
• 摩尔折射率: 110.3162 cm^3
• 极化性: 37.82341 Å^3
• 极化表面积: 71.33 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: 4
• 质子供体: 0
• Log P: 0.74
• LOG S: -2.45
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5