N-{2-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-5-yl}-1-oxa-7-azaspiro[3.5]nonane-7-carboxamide

• ChemBase编号: 674626
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: C(=O)(N1CCC2(OCC2)CC1)Nc1cc2Nc3c(CCc2cc1)cccc3
• Canonical SMILES: O=C(N1CCC2(CC1)CCO2)Nc1ccc2c(c1)Nc1ccccc1CC2
• InChI: InChI=1S/C22H25N3O2/c26-21(25-12-9-22(10-13-25)11-14-27-22)23-18-8-7-17-6-5-16-3-1-2-4-19(16)24-20(17)15-18/h1-4,7-8,15,24H,5-6,9-14H2,(H,23,26)
• InChIKey: YJEHEJOIVHTCDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-5-yl}-1-oxa-7-azaspiro[3.5]nonane-7-carboxamide
• IUPAC传统名: N-{2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-5-yl}-1-oxa-7-azaspiro[3.5]nonane-7-carboxamide
• 别名: N-(10,11-dihydro-5H-dibenzo[b,f]azepin-3-yl)-1-oxa-7-azaspiro[3.5]nonane-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.610242
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1011934
• LogD (pH = 7.4): 3.1011949
• Log P: 3.101195
• 摩尔折射率: 107.419 cm^3
• 极化性: 40.15539 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.33
• LOG S: -4.69
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 1