N-[2-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine

• ChemBase编号: 465592
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: n1c2c([nH]c1CCNC1CC3(OCC1)CCOCC3)ccc(c2C)C
• Canonical SMILES: Cc1ccc2c(c1C)nc([nH]2)CCNC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C20H29N3O2/c1-14-3-4-17-19(15(14)2)23-18(22-17)5-9-21-16-6-10-25-20(13-16)7-11-24-12-8-20/h3-4,16,21H,5-13H2,1-2H3,(H,22,23)
• InChIKey: ZYQGKJPFIQTNPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine
• IUPAC传统名: N-[2-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine
• 别名: N-[2-(4,5-dimethyl-1H-benzimidazol-2-yl)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine

理论计算性质

JChem

• Acid pKa: 13.183605
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.016868
• LogD (pH = 7.4): -0.5001289
• Log P: 2.0010157
• 摩尔折射率: 99.1659 cm^3
• 极化性: 39.81047 Å^3
• 极化表面积: 59.17 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.59
• LOG S: -3.27
• 极化表面积: 59.17 Å^2
• 可自由旋转的化学键: 4