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

• ChemBase编号: 711429
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: C12(C(=O)N(C3CCCC3)CCC2)CN(C(=O)Cn2cnnc2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C1CCCC1)Cn1cnnc1
• InChI: InChI=1S/C17H25N5O2/c23-15(10-20-12-18-19-13-20)21-9-7-17(11-21)6-3-8-22(16(17)24)14-4-1-2-5-14/h12-14H,1-11H2
• InChIKey: FZHQKLVBXKEBIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclopentyl-2-[2-(4H-1,2,4-triazol-4-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-cyclopentyl-2-[2-(1,2,4-triazol-4-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-cyclopentyl-2-(4H-1,2,4-triazol-4-ylacetyl)-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): -0.45723724
• LogD (pH = 7.4): -0.4569991
• Log P: -0.45699605
• 摩尔折射率: 90.852 cm^3
• 极化性: 34.163757 Å^3
• 极化表面积: 71.33 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: 4
• 质子供体: 0
• Log P: 0.35
• LOG S: -3.23
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 3