3-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-9-methyl-3,9-diazaspiro[5.6]dodecan-10-one

• ChemBase编号: 610859
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: c1(c(cc2c(c1)OCO2)OC)CN1CCC2(CCN(C(=O)CC2)C)CC1
• Canonical SMILES: COc1cc2OCOc2cc1CN1CCC2(CC1)CCC(=O)N(CC2)C
• InChI: InChI=1S/C20H28N2O4/c1-21-8-5-20(4-3-19(21)23)6-9-22(10-7-20)13-15-11-17-18(26-14-25-17)12-16(15)24-2/h11-12H,3-10,13-14H2,1-2H3
• InChIKey: HSJWLTNIHIIVQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-9-methyl-3,9-diazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 3-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-9-methyl-3,9-diazaspiro[5.6]dodecan-10-one
• 别名: 3-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-9-methyl-3,9-diazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1550025
• LogD (pH = 7.4): 0.61728543
• Log P: 1.5534093
• 摩尔折射率: 98.7479 cm^3
• 极化性: 38.69257 Å^3
• 极化表面积: 51.24 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: 0
• Log P: 1.95
• LOG S: -3.49
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 3