4-[(2-butyl-1H-imidazol-4-yl)methyl]-1-methyl-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 554202
• 分子式: C21H35N5O
• 平均质量: 373.5355
• 单一同位素质量: 373.28416077
• SMILES: n1c(c[nH]c1CCCC)CN1CC2(N(CC1)C)CCN(C(=O)CC2)CC=C
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCN(C2(C1)CCC(=O)N(CC2)CC=C)C
• InChI: InChI=1S/C21H35N5O/c1-4-6-7-19-22-15-18(23-19)16-25-14-13-24(3)21(17-25)9-8-20(27)26(11-5-2)12-10-21/h5,15H,2,4,6-14,16-17H2,1,3H3,(H,22,23)
• InChIKey: QAOZYIDFCYNACC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-butyl-1H-imidazol-4-yl)methyl]-1-methyl-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-[(2-butyl-1H-imidazol-4-yl)methyl]-1-methyl-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-allyl-4-[(2-butyl-1H-imidazol-4-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 13.286633
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1584637
• LogD (pH = 7.4): 0.32752195
• Log P: 1.6847891
• 摩尔折射率: 110.1265 cm^3
• 极化性: 42.774693 Å^3
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.11
• LOG S: -2.87
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 7