4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-9-ethyl-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 399701
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: C12(N(CCN(C1)Cc1cc3c(OCCO3)cc1)C)CCN(C(=O)CC2)CC
• Canonical SMILES: CCN1CCC2(CCC1=O)CN(CCN2C)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C21H31N3O3/c1-3-24-9-8-21(7-6-20(24)25)16-23(11-10-22(21)2)15-17-4-5-18-19(14-17)27-13-12-26-18/h4-5,14H,3,6-13,15-16H2,1-2H3
• InChIKey: VJFZPPGDZPOTDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-9-ethyl-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-9-ethyl-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-9-ethyl-1-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): -1.9584361
• LogD (pH = 7.4): -0.2920202
• Log P: 1.14774
• 摩尔折射率: 105.9676 cm^3
• 极化性: 41.37675 Å^3
• 极化表面积: 45.25 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: 1.48
• LOG S: -3.19
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 3