(1S,9R,16S)-6,10,10,13,13,16-hexamethyl-8-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2(7),3,5,11-tetraene

• ChemBase编号: 181423
• 分子式: C21H29N
• 平均质量: 295.46166
• 单一同位素质量: 295.22999993
• SMILES: [C@@]12(C3=CC([C@H]1Nc1c([C@H]2CCC3(C)C)cccc1C)(C)C)C
• Canonical SMILES: Cc1cccc2c1N[C@@H]1C(C)(C)C=C3[C@@]1([C@@H]2CCC3(C)C)C
• InChI: InChI=1S/C21H29N/c1-13-8-7-9-14-15-10-11-19(2,3)16-12-20(4,5)18(21(15,16)6)22-17(13)14/h7-9,12,15,18,22H,10-11H2,1-6H3/t15-,18-,21+/m1/s1
• InChIKey: SGNZMMCMOYKCHQ-FPDPHYFHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9R,16S)-6,10,10,13,13,16-hexamethyl-8-azatetracyclo[7.6.1.0^2,^7.0^1^2,^1^6]hexadeca-2(7),3,5,11-tetraene
• IUPAC传统名: (1S,9R,16S)-6,10,10,13,13,16-hexamethyl-8-azatetracyclo[7.6.1.0^2,^7.0^1^2,^1^6]hexadeca-2(7),3,5,11-tetraene

登记号

• PubChem SID: 164237333
• PubChem CID: 11870615

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 5.0933437
• LogD (pH = 7.4): 5.140947
• Log P: 5.141589
• 摩尔折射率: 95.8533 cm^3
• 极化性: 36.574684 Å^3
• 极化表面积: 12.03 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds