3-(1H-imidazol-4-ylmethyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

• ChemBase编号: 570431
• 分子式: C14H23N5O
• 平均质量: 277.36532
• 单一同位素质量: 277.19026038
• SMILES: C12(C(=O)NCCCN1C)CCN(Cc1nc[nH]c1)CC2
• Canonical SMILES: CN1CCCNC(=O)C21CCN(CC2)Cc1c[nH]cn1
• InChI: InChI=1S/C14H23N5O/c1-18-6-2-5-16-13(20)14(18)3-7-19(8-4-14)10-12-9-15-11-17-12/h9,11H,2-8,10H2,1H3,(H,15,17)(H,16,20)
• InChIKey: YWHGLHBRVDKNJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-imidazol-4-ylmethyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• IUPAC传统名: 3-(1H-imidazol-4-ylmethyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• 别名: 3-(1H-imidazol-4-ylmethyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

理论计算性质

JChem

• Acid pKa: 12.888432
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.503327
• LogD (pH = 7.4): -2.1616182
• Log P: -1.0842507
• 摩尔折射率: 78.2241 cm^3
• 极化性: 30.205347 Å^3
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.15
• LOG S: -1.55
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 2