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

• ChemBase编号: 617324
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: C(=O)(N([C@@H]1[C@@H](O)COC1)CC)Nc1cc2Nc3c(CCc2cc1)cccc3
• Canonical SMILES: CCN([C@H]1COC[C@@H]1O)C(=O)Nc1ccc2c(c1)Nc1ccccc1CC2
• InChI: InChI=1S/C21H25N3O3/c1-2-24(19-12-27-13-20(19)25)21(26)22-16-10-9-15-8-7-14-5-3-4-6-17(14)23-18(15)11-16/h3-6,9-11,19-20,23,25H,2,7-8,12-13H2,1H3,(H,22,26)/t19-,20-/m0/s1
• InChIKey: GEYBFZGPLKFCAF-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-ethyl-3-[(3S,4R)-4-hydroxyoxolan-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-ethyl-3-[(3S,4R)-4-hydroxyoxolan-3-yl]urea
• 别名: N'-(10,11-dihydro-5H-dibenzo[b,f]azepin-3-yl)-N-ethyl-N-[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl]urea

理论计算性质

JChem

• Acid pKa: 13.330906
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.8955436
• LogD (pH = 7.4): 2.8955445
• Log P: 2.895545
• 摩尔折射率: 105.6133 cm^3
• 极化性: 39.66642 Å^3
• 极化表面积: 73.83 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: 2.97
• LOG S: -4.42
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 3