2-cyclopentyl-9-[(3-methyl-1H-1,2,4-triazol-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 646934
• 分子式: C18H29N5O
• 平均质量: 331.45576
• 单一同位素质量: 331.23721057
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1nc(n[nH]1)C)CC2)C1CCCC1
• Canonical SMILES: O=C1CCC2(CN1C1CCCC1)CCN(CC2)Cc1[nH]nc(n1)C
• InChI: InChI=1S/C18H29N5O/c1-14-19-16(21-20-14)12-22-10-8-18(9-11-22)7-6-17(24)23(13-18)15-4-2-3-5-15/h15H,2-13H2,1H3,(H,19,20,21)
• InChIKey: MXQYELIKNZIVDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-9-[(3-methyl-1H-1,2,4-triazol-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopentyl-9-[(5-methyl-2H-1,2,4-triazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopentyl-9-[(3-methyl-1H-1,2,4-triazol-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 8.540933
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.18988378
• LogD (pH = 7.4): 1.3686113
• Log P: 1.358734
• 摩尔折射率: 94.9889 cm^3
• 极化性: 36.19265 Å^3
• 极化表面积: 65.12 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: 1.46
• LOG S: -2.86
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3