1-(3-cyanophenyl)-3-[2-(hexahydro-1H-pyrrolizin-7a-yl)ethyl]urea

• ChemBase编号: 616767
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: N12C(CCNC(=O)Nc3cc(C#N)ccc3)(CCC1)CCC2
• Canonical SMILES: N#Cc1cccc(c1)NC(=O)NCCC12CCCN2CCC1
• InChI: InChI=1S/C17H22N4O/c18-13-14-4-1-5-15(12-14)20-16(22)19-9-8-17-6-2-10-21(17)11-3-7-17/h1,4-5,12H,2-3,6-11H2,(H2,19,20,22)
• InChIKey: GZXWYQLXFVQKNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-cyanophenyl)-3-[2-(hexahydro-1H-pyrrolizin-7a-yl)ethyl]urea
• IUPAC传统名: 1-(3-cyanophenyl)-3-[2-(hexahydropyrrolizin-7a-yl)ethyl]urea
• 别名: N-(3-cyanophenyl)-N'-[2-(tetrahydro-1H-pyrrolo[1,2-a]pyrrol-7a(5H)-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 13.211916
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.6482327
• LogD (pH = 7.4): -0.95708674
• Log P: 1.8309178
• 摩尔折射率: 87.7423 cm^3
• 极化性: 32.9733 Å^3
• 极化表面积: 68.16 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: 2.62
• LOG S: -3.88
• 极化表面积: 68.16 Å^2
• 可自由旋转的化学键: 4