2-cyclopentyl-8-[2-(3-methyl-1H-1,2,4-triazol-5-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 602069
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)Cc1nc(n[nH]1)C)CCC2)C1CCCC1
• Canonical SMILES: O=C(N1CCCC2(C1)CCC(=O)N(C2)C1CCCC1)Cc1[nH]nc(n1)C
• InChI: InChI=1S/C19H29N5O2/c1-14-20-16(22-21-14)11-18(26)23-10-4-8-19(12-23)9-7-17(25)24(13-19)15-5-2-3-6-15/h15H,2-13H2,1H3,(H,20,21,22)
• InChIKey: KNAPTITUCYFGPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-8-[2-(3-methyl-1H-1,2,4-triazol-5-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopentyl-8-[2-(5-methyl-2H-1,2,4-triazol-3-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopentyl-8-[(3-methyl-1H-1,2,4-triazol-5-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 8.851484
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2591963
• LogD (pH = 7.4): 1.2448071
• Log P: 1.2594681
• 摩尔折射率: 99.3656 cm^3
• 极化性: 37.7452 Å^3
• 极化表面积: 82.19 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: 1
• Log P: 1.0
• LOG S: -2.67
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 3