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

• ChemBase编号: 670229
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: n1n(c2c(c1CNC1CC3(OCC1)CCOCC3)cc(cc2)C)C
• Canonical SMILES: Cc1ccc2c(c1)c(CNC1CCOC3(C1)CCOCC3)nn2C
• InChI: InChI=1S/C19H27N3O2/c1-14-3-4-18-16(11-14)17(21-22(18)2)13-20-15-5-8-24-19(12-15)6-9-23-10-7-19/h3-4,11,15,20H,5-10,12-13H2,1-2H3
• InChIKey: BCBNKGXPHFZZDZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 2.2
• LOG S: -2.75
• 极化表面积: 48.31 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.603807
• LogD (pH = 7.4): -0.110386014
• Log P: 1.4193667
• 摩尔折射率: 105.8967 cm^3
• 极化性: 38.037903 Å^3
• 极化表面积: 48.31 Å^2
• 可自由旋转的化学键: 3