1-{2-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-5-yl}-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea

• ChemBase编号: 545063
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: N1c2cc(NC(=O)NCCCN3C(=O)CCC3)ccc2CCc2c1cccc2
• Canonical SMILES: O=C(Nc1ccc2c(c1)Nc1ccccc1CC2)NCCCN1CCCC1=O
• InChI: InChI=1S/C22H26N4O2/c27-21-7-3-13-26(21)14-4-12-23-22(28)24-18-11-10-17-9-8-16-5-1-2-6-19(16)25-20(17)15-18/h1-2,5-6,10-11,15,25H,3-4,7-9,12-14H2,(H2,23,24,28)
• InChIKey: UPHFASYYSODAPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-5-yl}-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea
• IUPAC传统名: 1-{2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-5-yl}-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea
• 别名: N-(10,11-dihydro-5H-dibenzo[b,f]azepin-3-yl)-N'-[3-(2-oxopyrrolidin-1-yl)propyl]urea

理论计算性质

JChem

• Acid pKa: 13.783099
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.6366293
• LogD (pH = 7.4): 2.6366308
• Log P: 2.636631
• 摩尔折射率: 111.3118 cm^3
• 极化性: 41.401352 Å^3
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 3.38
• LOG S: -4.85
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 5