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

• ChemBase编号: 194970
• 分子式: C27H36N2O
• 平均质量: 404.58754
• 单一同位素质量: 404.28276378
• SMILES: [C@]12(c3c(cc(cc3)C(C)C)CCC1[C@](CNC(=O)Nc1ccccc1)(CCC2)C)C
• Canonical SMILES: O=C(Nc1ccccc1)NC[C@]1(C)CCC[C@]2(C1CCc1c2ccc(c1)C(C)C)C
• InChI: InChI=1S/C27H36N2O/c1-19(2)20-11-13-23-21(17-20)12-14-24-26(3,15-8-16-27(23,24)4)18-28-25(30)29-22-9-6-5-7-10-22/h5-7,9-11,13,17,19,24H,8,12,14-16,18H2,1-4H3,(H2,28,29,30)/t24?,26-,27+/m0/s1
• InChIKey: YZEYNPFQLPXVOR-CUBVPSHMSA-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-phenylurea
• IUPAC传统名: 3-{[(1R,4aS)-7-isopropyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl}-1-phenylurea

登记号

• PubChem SID: 164250880
• PubChem CID: 16398459

理论计算性质

• Acid pKa: 13.586753
• 质子受体: 1
• 质子供体: 2
• LogD (pH = 5.5): 6.8959646
• LogD (pH = 7.4): 6.8959646
• Log P: 6.8959646
• 摩尔折射率: 125.7346 cm^3
• 极化性: 48.224487 Å^3
• 极化表面积: 41.13 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: Derivatives & analogs of Natural Compounds