1-{2-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-5-yl}-3-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]urea

• ChemBase编号: 411001
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: N1c2cc(NC(=O)N[C@@H]3[C@H](CN(C3)C)OC)ccc2CCc2c1cccc2
• Canonical SMILES: CO[C@H]1CN(C[C@@H]1NC(=O)Nc1ccc2c(c1)Nc1ccccc1CC2)C
• InChI: InChI=1S/C21H26N4O2/c1-25-12-19(20(13-25)27-2)24-21(26)22-16-10-9-15-8-7-14-5-3-4-6-17(14)23-18(15)11-16/h3-6,9-11,19-20,23H,7-8,12-13H2,1-2H3,(H2,22,24,26)/t19-,20-/m0/s1
• InChIKey: MTZHBUKJFPQNCL-PMACEKPBSA-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-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]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-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]urea
• 别名: N-(10,11-dihydro-5H-dibenzo[b,f]azepin-3-yl)-N'-[(3S*,4S*)-4-methoxy-1-methylpyrrolidin-3-yl]urea

理论计算性质

JChem

• Acid pKa: 13.728953
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.83538026
• LogD (pH = 7.4): 2.542801
• Log P: 3.0238075
• 摩尔折射率: 107.6948 cm^3
• 极化性: 40.569466 Å^3
• 极化表面积: 65.63 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: 3
• 质子供体: 3
• Log P: 3.22
• LOG S: -4.62
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 3