3-(1H-1,3-benzodiazole-2-carbonyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

• ChemBase编号: 520612
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: c1(nc2c([nH]1)cccc2)C(=O)N1CCC2(C(=O)NCCCN2C)CC1
• Canonical SMILES: O=C(c1nc2c([nH]1)cccc2)N1CCC2(CC1)N(C)CCCNC2=O
• InChI: InChI=1S/C18H23N5O2/c1-22-10-4-9-19-17(25)18(22)7-11-23(12-8-18)16(24)15-20-13-5-2-3-6-14(13)21-15/h2-3,5-6H,4,7-12H2,1H3,(H,19,25)(H,20,21)
• InChIKey: VUNFSYHMYCNRFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-1,3-benzodiazole-2-carbonyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• IUPAC传统名: 3-(1H-1,3-benzodiazole-2-carbonyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• 别名: 3-(1H-benzimidazol-2-ylcarbonyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

理论计算性质

JChem

• Acid pKa: 8.82288
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2236927
• LogD (pH = 7.4): -0.5288785
• Log P: -0.26559573
• 摩尔折射率: 94.5083 cm^3
• 极化性: 37.182957 Å^3
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.22
• LOG S: -3.19
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 1