9-[2-(3-ethyl-2-imino-2,3-dihydro-1H-1,3-benzodiazol-1-yl)acetyl]-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase编号: 400138
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: n1(c(=N)n(c2c1cccc2)CC)CC(=O)N1CCC2(C(=O)NCCN2)CC1
• Canonical SMILES: CCn1c(=N)n(c2c1cccc2)CC(=O)N1CCC2(CC1)NCCNC2=O
• InChI: InChI=1S/C19H26N6O2/c1-2-24-14-5-3-4-6-15(14)25(18(24)20)13-16(26)23-11-7-19(8-12-23)17(27)21-9-10-22-19/h3-6,20,22H,2,7-13H2,1H3,(H,21,27)
• InChIKey: SSRLUEFCOJKFEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(3-ethyl-2-imino-2,3-dihydro-1H-1,3-benzodiazol-1-yl)acetyl]-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC传统名: 9-[2-(3-ethyl-2-imino-1,3-benzodiazol-1-yl)acetyl]-1,4,9-triazaspiro[5.5]undecan-5-one
• 别名: 9-[(3-ethyl-2-imino-2,3-dihydro-1H-benzimidazol-1-yl)acetyl]-1,4,9-triazaspiro[5.5]undecan-5-one

理论计算性质

JChem

• Acid pKa: 13.75547
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.6497817
• LogD (pH = 7.4): -1.9006997
• Log P: -0.7284324
• 摩尔折射率: 114.4159 cm^3
• 极化性: 39.042576 Å^3
• 极化表面积: 91.77 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: 3
• Log P: -0.74
• LOG S: -2.58
• 极化表面积: 95.15 Å^2
• 可自由旋转的化学键: 3