1,9-dimethyl-4-[(6-methyl-2H-1,3-benzodioxol-5-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 504977
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: C12(N(CCN(C1)Cc1cc3c(cc1C)OCO3)C)CCN(C(=O)CC2)C
• Canonical SMILES: CN1CCC2(CCC1=O)CN(CCN2C)Cc1cc2OCOc2cc1C
• InChI: InChI=1S/C20H29N3O3/c1-15-10-17-18(26-14-25-17)11-16(15)12-23-9-8-22(3)20(13-23)5-4-19(24)21(2)7-6-20/h10-11H,4-9,12-14H2,1-3H3
• InChIKey: MUMTXFXXUAIPSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,9-dimethyl-4-[(6-methyl-2H-1,3-benzodioxol-5-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1,9-dimethyl-4-[(6-methyl-2H-1,3-benzodioxol-5-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 1,9-dimethyl-4-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-1,4,9-triazaspiro[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): -1.7496624
• LogD (pH = 7.4): -0.12162147
• Log P: 1.4144543
• 摩尔折射率: 101.0697 cm^3
• 极化性: 39.456825 Å^3
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.6
• LOG S: -3.19
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 2