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

• ChemBase编号: 562596
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: n1c2c([nH]c1CNC1CC3(OCC1)CCOCC3)ccc(c2C)C
• Canonical SMILES: Cc1ccc2c(c1C)nc([nH]2)CNC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C19H27N3O2/c1-13-3-4-16-18(14(13)2)22-17(21-16)12-20-15-5-8-24-19(11-15)6-9-23-10-7-19/h3-4,15,20H,5-12H2,1-2H3,(H,21,22)
• InChIKey: LWJSOUVJVPKNEB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 59.17 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 2
• Log P: 2.39
• LOG S: -2.75

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 12.264764
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0203983
• LogD (pH = 7.4): 0.655309
• Log P: 1.7640029
• 摩尔折射率: 94.4665 cm^3
• 极化性: 38.045544 Å^3
• 极化表面积: 59.17 Å^2