9-(cyclopropylmethyl)-1-methyl-4-[(3-methyl-1H-1,2,4-triazol-5-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 748328
• 分子式: C18H30N6O
• 平均质量: 346.4704
• 单一同位素质量: 346.24810961
• SMILES: n1c([nH]nc1C)CN1CC2(N(CC1)C)CCN(C(=O)CC2)CC1CC1
• Canonical SMILES: Cc1n[nH]c(n1)CN1CCN(C2(C1)CCC(=O)N(CC2)CC1CC1)C
• InChI: InChI=1S/C18H30N6O/c1-14-19-16(21-20-14)12-23-10-9-22(2)18(13-23)6-5-17(25)24(8-7-18)11-15-3-4-15/h15H,3-13H2,1-2H3,(H,19,20,21)
• InChIKey: BUAMALHRJTZSLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(cyclopropylmethyl)-1-methyl-4-[(3-methyl-1H-1,2,4-triazol-5-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-(cyclopropylmethyl)-1-methyl-4-[(5-methyl-2H-1,2,4-triazol-3-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-(cyclopropylmethyl)-1-methyl-4-[(3-methyl-1H-1,2,4-triazol-5-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 8.242034
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.688738
• LogD (pH = 7.4): -0.9448856
• Log P: -0.42659363
• 摩尔折射率: 99.0165 cm^3
• 极化性: 37.721195 Å^3
• 极化表面积: 68.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.43
• LOG S: -2.09
• 极化表面积: 68.36 Å^2
• 可自由旋转的化学键: 4