2-(1H-1,2,3-benzotriazole-5-carbonyl)-7-cyclopentyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 535348
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: C12(C(=O)N(C3CCCC3)CCC2)CN(C(=O)c2cc3nn[nH]c3cc2)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)C(=O)c1ccc2c(c1)nn[nH]2)C1CCCC1
• InChI: InChI=1S/C20H25N5O2/c26-18(14-6-7-16-17(12-14)22-23-21-16)24-11-9-20(13-24)8-3-10-25(19(20)27)15-4-1-2-5-15/h6-7,12,15H,1-5,8-11,13H2,(H,21,22,23)
• InChIKey: CDRTYYJHSFHRIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-1,2,3-benzotriazole-5-carbonyl)-7-cyclopentyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(1H-1,2,3-benzotriazole-5-carbonyl)-7-cyclopentyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(1H-1,2,3-benzotriazol-5-ylcarbonyl)-7-cyclopentyl-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 8.206784
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.905051
• LogD (pH = 7.4): 1.844569
• Log P: 1.9058855
• 摩尔折射率: 101.956 cm^3
• 极化性: 39.57085 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.56
• LOG S: -3.21
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 2