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

• ChemBase编号: 213333
• 分子式: C24H26N2O2
• 平均质量: 374.47544
• 单一同位素质量: 374.19942808
• SMILES: [C@]12(C(=O)[C@@]3(CN(C2)C(N(C1)C3)c1ccc(cc1)OCC=C)C)c1ccccc1
• Canonical SMILES: C=CCOc1ccc(cc1)C1N2C[C@@]3(CN1C[C@](C2)(C3=O)c1ccccc1)C
• InChI: InChI=1S/C24H26N2O2/c1-3-13-28-20-11-9-18(10-12-20)21-25-14-23(2)15-26(21)17-24(16-25,22(23)27)19-7-5-4-6-8-19/h3-12,21H,1,13-17H2,2H3/t21?,23-,24+
• InChIKey: RHYSMJFJDJUULR-DIMPSALBSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164269243
• PubChem CID: 4967062

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.005542
• LogD (pH = 7.4): 4.606259
• Log P: 4.623124
• 摩尔折射率: 110.7315 cm^3
• 极化性: 43.4114 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5
• 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