N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine

• ChemBase编号: 751095
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: c1(c(nc(cc1C)C)OC)CNC1CC2(OCC1)CCOCC2
• Canonical SMILES: COc1nc(C)cc(c1CNC1CCOC2(C1)CCOCC2)C
• InChI: InChI=1S/C18H28N2O3/c1-13-10-14(2)20-17(21-3)16(13)12-19-15-4-7-23-18(11-15)5-8-22-9-6-18/h10,15,19H,4-9,11-12H2,1-3H3
• InChIKey: IAXYPAKHKODXQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine
• IUPAC传统名: N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine
• 别名: 1,9-dioxaspiro[5.5]undec-4-yl[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8398209
• LogD (pH = 7.4): -0.44400275
• Log P: 1.2416409
• 摩尔折射率: 90.3991 cm^3
• 极化性: 35.34696 Å^3
• 极化表面积: 52.61 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: 5
• 质子供体: 1
• Log P: 2.06
• LOG S: -2.77
• 极化表面积: 52.61 Å^2
• 可自由旋转的化学键: 4