5-[({1,9-dioxaspiro[5.5]undecan-4-yl}amino)methyl]-1,3-dimethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 519822
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNC1CC2(OCC1)CCOCC2)C
• Canonical SMILES: Cn1c(=O)n(c2c1cc(CNC1CCOC3(C1)CCOCC3)cc2)C
• InChI: InChI=1S/C19H27N3O3/c1-21-16-4-3-14(11-17(16)22(2)18(21)23)13-20-15-5-8-25-19(12-15)6-9-24-10-7-19/h3-4,11,15,20H,5-10,12-13H2,1-2H3
• InChIKey: WHNNXXYVGFEZOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[({1,9-dioxaspiro[5.5]undecan-4-yl}amino)methyl]-1,3-dimethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 5-({1,9-dioxaspiro[5.5]undecan-4-ylamino}methyl)-1,3-dimethyl-1,3-benzodiazol-2-one
• 别名: 5-[(1,9-dioxaspiro[5.5]undec-4-ylamino)methyl]-1,3-dimethyl-1,3-dihydro-2H-benzimidazol-2-one

理论计算性质

Provided by Chembridge

• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 1.27
• LOG S: -3.05

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5513592
• LogD (pH = 7.4): -1.5689138
• Log P: 0.6398979
• 摩尔折射率: 96.3152 cm^3
• 极化性: 37.313286 Å^3
• 极化表面积: 54.04 Å^2