2-{[(2S,5R,7S,14R,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]amino}acetonitrile

• ChemBase编号: 188772
• 分子式: C21H34N2O
• 平均质量: 330.50746
• 单一同位素质量: 330.26711372
• SMILES: [C@]12(C3C(C4[C@](CC3)([C@@H](CC4)NCC#N)C)CC[C@H]1C[C@@H](CC2)O)C
• Canonical SMILES: N#CCN[C@@H]1CCC2[C@]1(C)CCC1C2CC[C@@H]2[C@]1(C)CC[C@H](C2)O
• InChI: InChI=1S/C21H34N2O/c1-20-9-7-15(24)13-14(20)3-4-16-17-5-6-19(23-12-11-22)21(17,2)10-8-18(16)20/h14-19,23-24H,3-10,12-13H2,1-2H3/t14-,15+,16?,17?,18?,19+,20-,21-/m0/s1
• InChIKey: WWGMIWNOEKZCJH-IIDBLQDCSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2S,5R,7S,14R,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]amino}acetonitrile
• IUPAC传统名: 2-{[(2S,5R,7S,14R,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]amino}acetonitrile

登记号

• PubChem SID: 164244682
• PubChem CID: 16397185

理论计算性质

• Acid pKa: 18.296396
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.268814
• LogD (pH = 7.4): 3.0374606
• Log P: 3.0653875
• 摩尔折射率: 96.1272 cm^3
• 极化性: 38.483604 Å^3
• 极化表面积: 56.05 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds