1-{1-azabicyclo[2.2.2]octan-3-yl}-3-(1,2-diethyl-1H-1,3-benzodiazol-5-yl)urea

• ChemBase编号: 783695
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: n1c(n(c2c1cc(NC(=O)NC1CN3CCC1CC3)cc2)CC)CC
• Canonical SMILES: CCn1c(CC)nc2c1ccc(c2)NC(=O)NC1CN2CCC1CC2
• InChI: InChI=1S/C19H27N5O/c1-3-18-21-15-11-14(5-6-17(15)24(18)4-2)20-19(25)22-16-12-23-9-7-13(16)8-10-23/h5-6,11,13,16H,3-4,7-10,12H2,1-2H3,(H2,20,22,25)
• InChIKey: AILYKDPKNIQHRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-azabicyclo[2.2.2]octan-3-yl}-3-(1,2-diethyl-1H-1,3-benzodiazol-5-yl)urea
• IUPAC传统名: 1-{1-azabicyclo[2.2.2]octan-3-yl}-3-(1,2-diethyl-1,3-benzodiazol-5-yl)urea
• 别名: N-1-azabicyclo[2.2.2]oct-3-yl-N'-(1,2-diethyl-1H-benzimidazol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 13.001967
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.85453653
• LogD (pH = 7.4): 1.4467937
• Log P: 2.1670785
• 摩尔折射率: 100.0881 cm^3
• 极化性: 38.986115 Å^3
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.81
• LOG S: -4.09
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 4