8-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 833578
• 分子式: C17H30N6O
• 平均质量: 334.4597
• 单一同位素质量: 334.24810961
• SMILES: n1c(n[nH]c1C)CNC(=O)C1N(CC2(C1)CCN(CC2)C)CCC
• Canonical SMILES: CCCN1CC2(CC1C(=O)NCc1n[nH]c(n1)C)CCN(CC2)C
• InChI: InChI=1S/C17H30N6O/c1-4-7-23-12-17(5-8-22(3)9-6-17)10-14(23)16(24)18-11-15-19-13(2)20-21-15/h14H,4-12H2,1-3H3,(H,18,24)(H,19,20,21)
• InChIKey: NTWNLOCYYWQMGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: 8-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: 8-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.080482
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.7108536
• LogD (pH = 7.4): -2.890087
• Log P: -0.53025115
• 摩尔折射率: 96.1706 cm^3
• 极化性: 36.60687 Å^3
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.09
• LOG S: -3.03
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 5