(10S,14S)-10,14-dimethyl-5-phenyl-7-(prop-2-en-1-ylsulfanyl)-8-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-4(9),5,7-triene-6-carbonitrile

• ChemBase编号: 183335
• 分子式: C32H38N2S
• 平均质量: 482.72252
• 单一同位素质量: 482.27557023
• SMILES: c12[C@@]3(C(C4C([C@@]5(C(CC4)CCCC5)C)CC3)Cc1c(c(c(n2)SCC=C)C#N)c1ccccc1)C
• Canonical SMILES: C=CCSc1nc2c(c(c1C#N)c1ccccc1)CC1[C@]2(C)CCC2C1CCC1[C@]2(C)CCCC1
• InChI: InChI=1S/C32H38N2S/c1-4-18-35-30-25(20-33)28(21-10-6-5-7-11-21)24-19-27-23-14-13-22-12-8-9-16-31(22,2)26(23)15-17-32(27,3)29(24)34-30/h4-7,10-11,22-23,26-27H,1,8-9,12-19H2,2-3H3/t22?,23?,26?,27?,31-,32-/m0/s1
• InChIKey: KURWASYTAYGDNT-GZJNXILWSA-N

名称和登记号

名称

• IUPAC标准名: (10S,14S)-10,14-dimethyl-5-phenyl-7-(prop-2-en-1-ylsulfanyl)-8-azapentacyclo[11.8.0.0^2,^1^0.0^4,^9.0^1^4,^1^9]henicosa-4(9),5,7-triene-6-carbonitrile
• IUPAC传统名: (10S,14S)-10,14-dimethyl-5-phenyl-7-(prop-2-en-1-ylsulfanyl)-8-azapentacyclo[11.8.0.0^2,^1^0.0^4,^9.0^1^4,^1^9]henicosa-4(9),5,7-triene-6-carbonitrile

登记号

• PubChem SID: 164239245
• PubChem CID: 45490423

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 9.101011
• LogD (pH = 7.4): 9.10102
• Log P: 9.101021
• 摩尔折射率: 147.9936 cm^3
• 极化性: 58.91206 Å^3
• 极化表面积: 36.68 Å^2
• 可自由旋转的化学键: 4
• 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