(5s,7s)-5-methyl-7-phenyl-2-[4-(propan-2-yloxy)phenyl]-1,3-diazatricyclo[3.3.1.13,7]decan-6-one

• ChemBase编号: 212661
• 分子式: C24H28N2O2
• 平均质量: 376.49132
• 单一同位素质量: 376.21507815
• SMILES: [C@]12(C(=O)[C@@]3(CN(C2)C(N(C1)C3)c1ccc(OC(C)C)cc1)C)c1ccccc1
• Canonical SMILES: CC(Oc1ccc(cc1)C1N2C[C@@]3(CN1C[C@](C2)(C3=O)c1ccccc1)C)C
• InChI: InChI=1S/C24H28N2O2/c1-17(2)28-20-11-9-18(10-12-20)21-25-13-23(3)14-26(21)16-24(15-25,22(23)27)19-7-5-4-6-8-19/h4-12,17,21H,13-16H2,1-3H3/t21?,23-,24+
• InChIKey: WQKGUHFOMOPKER-DIMPSALBSA-N

名称和登记号

名称

• IUPAC标准名: (5s,7s)-5-methyl-7-phenyl-2-[4-(propan-2-yloxy)phenyl]-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one
• IUPAC传统名: (1S,5R,7S)-2-(4-isopropoxyphenyl)-5-methyl-7-phenyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one

登记号

• PubChem SID: 164268571
• PubChem CID: 4965525

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.046912
• LogD (pH = 7.4): 4.648354
• Log P: 4.665257
• 摩尔折射率: 110.7362 cm^3
• 极化性: 43.64846 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds