3-{[(1R,4aS)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthren-1-yl]methyl}-1-(2,4-dimethoxyphenyl)urea

• ChemBase编号: 195092
• 分子式: C29H40N2O3
• 平均质量: 464.6395
• 单一同位素质量: 464.30389315
• SMILES: [C@]12(c3c(cc(cc3)C(C)C)CCC1[C@](CNC(=O)Nc1c(cc(cc1)OC)OC)(CCC2)C)C
• Canonical SMILES: COc1ccc(c(c1)OC)NC(=O)NC[C@]1(C)CCC[C@]2(C1CCc1c2ccc(c1)C(C)C)C
• InChI: InChI=1S/C29H40N2O3/c1-19(2)20-8-11-23-21(16-20)9-13-26-28(3,14-7-15-29(23,26)4)18-30-27(32)31-24-12-10-22(33-5)17-25(24)34-6/h8,10-12,16-17,19,26H,7,9,13-15,18H2,1-6H3,(H2,30,31,32)/t26?,28-,29+/m0/s1
• InChIKey: OKEJKONQSIJDLZ-GXRAEGJDSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1R,4aS)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthren-1-yl]methyl}-1-(2,4-dimethoxyphenyl)urea
• IUPAC传统名: 3-{[(1R,4aS)-7-isopropyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl}-1-(2,4-dimethoxyphenyl)urea

登记号

• PubChem SID: 164251002
• PubChem CID: 16398492

理论计算性质

• Acid pKa: 12.321316
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 6.580622
• LogD (pH = 7.4): 6.5806174
• Log P: 6.580622
• 摩尔折射率: 138.661 cm^3
• 极化性: 53.22611 Å^3
• 极化表面积: 59.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds