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

• ChemBase编号: 855755
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: C12(N(CCN(C1)Cc1cc3c(OCCO3)cc1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C19H27N3O3/c1-21-8-9-22(14-19(21)5-4-18(23)20-7-6-19)13-15-2-3-16-17(12-15)25-11-10-24-16/h2-3,12H,4-11,13-14H2,1H3,(H,20,23)
• InChIKey: GYKXAKPOQLRMSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 摩尔折射率: 96.3223 cm^3
• 极化性: 37.696205 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 14.388627
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6681528
• LogD (pH = 7.4): -1.1069859
• Log P: 0.567256

Provided by Chembridge

• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 5
• 质子供体: 1
• Log P: -0.11
• LOG S: -2.94