3-[(5s,7s)-2-(2,2-dimethyloxan-4-yl)-5,7-dimethyl-6-oxo-1,3-diazatricyclo[3.3.1.13,7]decan-2-yl]propanenitrile

• ChemBase编号: 219180
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: [C@]12(C(=O)[C@@]3(CN(C(N(C1)C3)(C1CC(OCC1)(C)C)CCC#N)C2)C)C
• Canonical SMILES: N#CCCC1(N2C[C@@]3(CN1C[C@](C2)(C3=O)C)C)C1CCOC(C1)(C)C
• InChI: InChI=1S/C20H31N3O2/c1-17(2)10-15(6-9-25-17)20(7-5-8-21)22-11-18(3)12-23(20)14-19(4,13-22)16(18)24/h15H,5-7,9-14H2,1-4H3/t15?,18-,19+,20?
• InChIKey: ZJCXUZCIRCPUPB-LGMBCPCJSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(5s,7s)-2-(2,2-dimethyloxan-4-yl)-5,7-dimethyl-6-oxo-1,3-diazatricyclo[3.3.1.1^3,^7]decan-2-yl]propanenitrile
• IUPAC传统名: 3-[(1r,5R,7S)-2-(2,2-dimethyloxan-4-yl)-5,7-dimethyl-6-oxo-1,3-diazatricyclo[3.3.1.1^3,^7]decan-2-yl]propanenitrile

登记号

• PubChem SID: 164275090
• PubChem CID: 16409097

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.84565395
• LogD (pH = 7.4): 2.1441975
• Log P: 2.2630677
• 摩尔折射率: 97.54 cm^3
• 极化性: 38.31158 Å^3
• 极化表面积: 56.57 Å^2
• 可自由旋转的化学键: 3
• 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