11-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecane

• ChemBase编号: 414121
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: c1(c(cc2c(c1)OCCO2)OC)CN1CC2(N(CCC1)C)CCNCC2
• Canonical SMILES: COc1cc2OCCOc2cc1CN1CCCN(C2(C1)CCNCC2)C
• InChI: InChI=1S/C20H31N3O3/c1-22-8-3-9-23(15-20(22)4-6-21-7-5-20)14-16-12-18-19(13-17(16)24-2)26-11-10-25-18/h12-13,21H,3-11,14-15H2,1-2H3
• InChIKey: PUFRQKIMYUCRKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecane
• IUPAC传统名: 11-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecane
• 别名: 11-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -5.6355615
• LogD (pH = 7.4): -3.4039574
• Log P: 0.7447101
• 摩尔折射率: 102.9828 cm^3
• 极化性: 40.527878 Å^3
• 极化表面积: 46.2 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: 6
• 质子供体: 1
• Log P: 1.74
• LOG S: -2.31
• 极化表面积: 46.2 Å^2
• 可自由旋转的化学键: 3