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

• ChemBase编号: 457583
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: c1(nc2c(n1CC)cccc2)CN1CC2(N(CC1)C)CCN(C(=O)CC2)C
• Canonical SMILES: CCn1c(CN2CCN(C3(C2)CCN(C(=O)CC3)C)C)nc2c1cccc2
• InChI: InChI=1S/C21H31N5O/c1-4-26-18-8-6-5-7-17(18)22-19(26)15-25-14-13-24(3)21(16-25)10-9-20(27)23(2)12-11-21/h5-8H,4,9-16H2,1-3H3
• InChIKey: QWPGCAPQGHOHKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-ethyl-1H-1,3-benzodiazol-2-yl)methyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-[(1-ethyl-1,3-benzodiazol-2-yl)methyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-[(1-ethyl-1H-benzimidazol-2-yl)methyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.847566
• LogD (pH = 7.4): -0.08128255
• Log P: 1.2177081
• 摩尔折射率: 108.1444 cm^3
• 极化性: 43.165646 Å^3
• 极化表面积: 44.61 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: 4
• 质子供体: 0
• Log P: 2.53
• LOG S: -4.05
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 3