1-(adamantan-1-yl)-3-[(S)-{5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl}(quinolin-4-yl)methyl]thiourea

• ChemBase编号: 60127
• 分子式: C30H38N4S
• 平均质量: 486.71452
• 单一同位素质量: 486.28171824
• SMILES: N12C([C@H](c3c4c(ncc3)cccc4)NC(=S)NC34CC5CC(C4)CC(C3)C5)CC(C(C1)C=C)CC2
• Canonical SMILES: C=CC1CN2CCC1CC2[C@H](c1ccnc2c1cccc2)NC(=S)NC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C30H38N4S/c1-2-22-18-34-10-8-23(22)14-27(34)28(25-7-9-31-26-6-4-3-5-24(25)26)32-29(35)33-30-15-19-11-20(16-30)13-21(12-19)17-30/h2-7,9,19-23,27-28H,1,8,10-18H2,(H2,32,33,35)/t19?,20?,21?,22?,23?,27?,28-,30?/m0/s1
• InChIKey: CEEKKKKVGBEIOA-ZKZBRXMHSA-N

名称和登记号

名称

• IUPAC标准名: 1-(adamantan-1-yl)-3-[(S)-{5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl}(quinolin-4-yl)methyl]thiourea
• IUPAC传统名: 1-(adamantan-1-yl)-3-[(S)-{5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl}(quinolin-4-yl)methyl]thiourea
• 别名: N-1-Adamantyl-N'-[(9S)-cinchonan-9-yl]thiourea

登记号

• MDL号: MFCD19103270
• PubChem SID: 162025868
• PubChem CID: 53216178

理论计算性质

• Acid pKa: 11.82902
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.2553513
• LogD (pH = 7.4): 3.9852855
• Log P: 5.2545066
• 摩尔折射率: 146.5128 cm^3
• 极化性: 59.066864 Å^3
• 极化表面积: 40.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false