1-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}-2-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethan-1-one

• ChemBase编号: 187044
• 分子式: C22H33N3O
• 平均质量: 355.51692
• 单一同位素质量: 355.26236269
• SMILES: c12[C@@H]3C([C@@H]3Cc1n(nc2C)CC(=O)N1C2CC(C1)(CC(C2)(C)C)C)(C)C
• Canonical SMILES: O=C(N1CC2(CC1CC(C2)(C)C)C)Cn1nc(c2c1C[C@@H]1[C@H]2C1(C)C)C
• InChI: InChI=1S/C22H33N3O/c1-13-18-16(7-15-19(18)21(15,4)5)25(23-13)10-17(26)24-12-22(6)9-14(24)8-20(2,3)11-22/h14-15,19H,7-12H2,1-6H3/t14?,15-,19-,22?/m1/s1
• InChIKey: NQHRPUQJUPOLDQ-XGBRFYKISA-N

名称和登记号

名称

• IUPAC标准名: 1-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}-2-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.0^2,^4]nona-1(6),8-dien-7-yl]ethan-1-one
• IUPAC传统名: 1-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}-2-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.0^2,^4]nona-1(6),8-dien-7-yl]ethanone

登记号

• PubChem SID: 164242954
• PubChem CID: 16396721

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8850253
• LogD (pH = 7.4): 2.886646
• Log P: 2.8866668
• 摩尔折射率: 114.4585 cm^3
• 极化性: 40.178185 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

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