2-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethyl (1R,2S)-2-phenylcyclopropane-1-carboxylate

• ChemBase编号: 193145
• 分子式: C22H26N2O2
• 平均质量: 350.45404
• 单一同位素质量: 350.19942808
• SMILES: c12[C@@H]3C([C@@H]3Cc1n(nc2C)CCOC(=O)[C@H]1[C@H](C1)c1ccccc1)(C)C
• Canonical SMILES: O=C([C@@H]1C[C@@H]1c1ccccc1)OCCn1nc(c2c1C[C@@H]1[C@H]2C1(C)C)C
• InChI: InChI=1S/C22H26N2O2/c1-13-19-18(12-17-20(19)22(17,2)3)24(23-13)9-10-26-21(25)16-11-15(16)14-7-5-4-6-8-14/h4-8,15-17,20H,9-12H2,1-3H3/t15-,16-,17-,20-/m1/s1
• InChIKey: GQZIZOKREDEUNO-WOCWXWTJSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.0^2,^4]nona-1(6),8-dien-7-yl]ethyl (1R,2S)-2-phenylcyclopropane-1-carboxylate
• IUPAC传统名: 2-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.0^2,^4]nona-1(6),8-dien-7-yl]ethyl (1R,2S)-2-phenylcyclopropane-1-carboxylate

登记号

• PubChem SID: 164249055
• PubChem CID: 11874556

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.5068116
• LogD (pH = 7.4): 3.508684
• Log P: 3.5087078
• 摩尔折射率: 111.6699 cm^3
• 极化性: 39.007683 Å^3
• 极化表面积: 44.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Isomers
• 分类: Derivatives & analogs of Natural Compounds