4-[(4-methoxy-2,3,6-trimethylphenyl)methyl]-1,8-dioxa-4,11-diazaspiro[5.6]dodecane

• ChemBase编号: 410889
• 分子式: C19H30N2O3
• 平均质量: 334.4531
• 单一同位素质量: 334.22564283
• SMILES: c1(c(c(c(cc1C)OC)C)C)CN1CC2(OCC1)CNCCOC2
• Canonical SMILES: COc1cc(C)c(c(c1C)C)CN1CCOC2(C1)CNCCOC2
• InChI: InChI=1S/C19H30N2O3/c1-14-9-18(22-4)16(3)15(2)17(14)10-21-6-8-24-19(12-21)11-20-5-7-23-13-19/h9,20H,5-8,10-13H2,1-4H3
• InChIKey: BOOBKQMVQMIKEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methoxy-2,3,6-trimethylphenyl)methyl]-1,8-dioxa-4,11-diazaspiro[5.6]dodecane
• IUPAC传统名: 4-[(4-methoxy-2,3,6-trimethylphenyl)methyl]-1,8-dioxa-4,11-diazaspiro[5.6]dodecane
• 别名: 4-(4-methoxy-2,3,6-trimethylbenzyl)-1,8-dioxa-4,11-diazaspiro[5.6]dodecane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4786112
• LogD (pH = 7.4): 0.69928104
• Log P: 2.479367
• 摩尔折射率: 96.6207 cm^3
• 极化性: 37.689575 Å^3
• 极化表面积: 42.96 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.05
• LOG S: -3.24
• 极化表面积: 42.96 Å^2
• 可自由旋转的化学键: 3