2-(1H-1,3-benzodiazol-2-ylmethoxy)-1-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}ethan-1-one

• ChemBase编号: 695293
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: n1c([nH]c2c1cccc2)COCC(=O)N1CC2(N(CC1)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCN2C)C(=O)COCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H29N5O2/c1-23-9-7-20(8-10-23)15-25(12-11-24(20)2)19(26)14-27-13-18-21-16-5-3-4-6-17(16)22-18/h3-6H,7-15H2,1-2H3,(H,21,22)
• InChIKey: FENARRHKLPMWLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-1,3-benzodiazol-2-ylmethoxy)-1-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}ethan-1-one
• IUPAC传统名: 2-(1H-1,3-benzodiazol-2-ylmethoxy)-1-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}ethanone
• 别名: 4-[(1H-benzimidazol-2-ylmethoxy)acetyl]-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 2.28
• LOG S: -3.86
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5

JChem

• LogD (pH = 5.5): -3.7980733
• LogD (pH = 7.4): -1.4813657
• Log P: 0.124534436
• 摩尔折射率: 104.9536 cm^3
• 极化性: 42.079906 Å^3
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 11.188789
• 质子受体: 5
• 质子供体: 1