N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N-methyl-1,9-dioxaspiro[5.5]undecan-4-amine

• ChemBase编号: 572455
• 分子式: C19H30N2O3
• 平均质量: 334.4531
• 单一同位素质量: 334.22564283
• SMILES: c1(c(ncc(c1OC)C)CN(C1CC2(OCC1)CCOCC2)C)C
• Canonical SMILES: COc1c(C)cnc(c1C)CN(C1CCOC2(C1)CCOCC2)C
• InChI: InChI=1S/C19H30N2O3/c1-14-12-20-17(15(2)18(14)22-4)13-21(3)16-5-8-24-19(11-16)6-9-23-10-7-19/h12,16H,5-11,13H2,1-4H3
• InChIKey: VSRZJQRWYCKCNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N-methyl-1,9-dioxaspiro[5.5]undecan-4-amine
• IUPAC传统名: N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N-methyl-1,9-dioxaspiro[5.5]undecan-4-amine
• 别名: 1,9-dioxaspiro[5.5]undec-4-yl[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]methylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0788654
• LogD (pH = 7.4): 0.5939199
• Log P: 1.4937545
• 摩尔折射率: 95.3078 cm^3
• 极化性: 37.18485 Å^3
• 极化表面积: 43.82 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: 0
• Log P: 2.19
• LOG S: -2.67
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 4