2-(cyclopropylmethyl)-8-(5-methylhexan-2-yl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase编号: 830634
• 分子式: C18H31N3O
• 平均质量: 305.45824
• 单一同位素质量: 305.24671263
• SMILES: N1=C(NC(=O)C21CCN(CC2)C(CCC(C)C)C)CC1CC1
• Canonical SMILES: CC(CCC(N1CCC2(CC1)N=C(NC2=O)CC1CC1)C)C
• InChI: InChI=1S/C18H31N3O/c1-13(2)4-5-14(3)21-10-8-18(9-11-21)17(22)19-16(20-18)12-15-6-7-15/h13-15H,4-12H2,1-3H3,(H,19,20,22)
• InChIKey: ANAAMSSGWJPZFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-8-(5-methylhexan-2-yl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC传统名: 2-(cyclopropylmethyl)-8-(5-methylhexan-2-yl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• 别名: 2-(cyclopropylmethyl)-8-(1,4-dimethylpentyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

理论计算性质

JChem

• Acid pKa: 13.214066
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8689151
• LogD (pH = 7.4): 0.20902696
• Log P: 2.5913994
• 摩尔折射率: 89.3337 cm^3
• 极化性: 35.15796 Å^3
• 极化表面积: 44.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.29
• LOG S: -2.53
• 极化表面积: 44.7 Å^2
• 可自由旋转的化学键: 6