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

• ChemBase编号: 212557
• 分子式: C20H28N2O2
• 平均质量: 328.44852
• 单一同位素质量: 328.21507815
• SMILES: [C@]12(C(=O)[C@@]3(CN(C(N(C1)C3)c1ccc(OC(C)C)cc1)C2)CC)C
• Canonical SMILES: CC[C@]12CN3C[C@@](C2=O)(CN(C1)C3c1ccc(cc1)OC(C)C)C
• InChI: InChI=1S/C20H28N2O2/c1-5-20-12-21-10-19(4,18(20)23)11-22(13-20)17(21)15-6-8-16(9-7-15)24-14(2)3/h6-9,14,17H,5,10-13H2,1-4H3/t17?,19-,20+
• InChIKey: BBQKELZVLPMVLZ-CTXDPNEZSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164268467
• PubChem CID: 4965205

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.386477
• LogD (pH = 7.4): 3.9605205
• Log P: 3.9760218
• 摩尔折射率: 95.2422 cm^3
• 极化性: 37.724144 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

• 简要说明: Isomers (2:1)
• 分类: Derivatives & analogs of Natural Compounds