1,15,15-trimethyl-10-(morpholin-4-yl)-3-azatetracyclo[10.2.1.0^{2,11}.0^{4,9}]pentadeca-2(11),3,5,7,9-pentaene

• ChemBase编号: 85263
• 分子式: C21H26N2O
• 平均质量: 322.44394
• 单一同位素质量: 322.20451346
• SMILES: n1c2c(c(c3ccccc13)N1CCOCC1)C1C(C2(C)CC1)(C)C
• Canonical SMILES: CC12CCC(C2(C)C)c2c1nc1ccccc1c2N1CCOCC1
• InChI: InChI=1S/C21H26N2O/c1-20(2)15-8-9-21(20,3)19-17(15)18(23-10-12-24-13-11-23)14-6-4-5-7-16(14)22-19/h4-7,15H,8-13H2,1-3H3
• InChIKey: RRCATOLXLWQNMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,15,15-trimethyl-10-(morpholin-4-yl)-3-azatetracyclo[10.2.1.0^{2,11}.0^{4,9}]pentadeca-2(11),3,5,7,9-pentaene
• IUPAC传统名: 1,15,15-trimethyl-10-(morpholin-4-yl)-3-azatetracyclo[10.2.1.0^{2,11}.0^{4,9}]pentadeca-2(11),3,5,7,9-pentaene
• 别名: 4-(1,15,15-trimethyl-3-azatetracyclo[10.2.1.0~2,11~.0~4,9~]pentadeca-2,4,6,8,10-pentaen-10-yl)morpholine

登记号

• MDL号: MFCD06796378
• PubChem SID: 162072379
• PubChem CID: 3844789

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6468987
• LogD (pH = 7.4): 3.5248086
• Log P: 4.4114056
• 摩尔折射率: 96.7854 cm^3
• 极化性: 38.56063 Å^3
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true