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

• ChemBase编号: 188386
• 分子式: C23H35N3O
• 平均质量: 369.5435
• 单一同位素质量: 369.27801276
• SMILES: c12[C@@H]3C([C@@H]3Cc1n(nc2C)CCC(=O)N1C2CC(C1)(CC(C2)(C)C)C)(C)C
• Canonical SMILES: O=C(N1CC2(CC1CC(C2)(C)C)C)CCn1nc(c2c1C[C@@H]1[C@H]2C1(C)C)C
• InChI: InChI=1S/C23H35N3O/c1-14-19-17(9-16-20(19)22(16,4)5)26(24-14)8-7-18(27)25-13-23(6)11-15(25)10-21(2,3)12-23/h15-16,20H,7-13H2,1-6H3/t15?,16-,20-,23?/m1/s1
• InChIKey: QMDLUNXWUGBDBI-XCSMPMIHSA-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}-3-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.0^2,^4]nona-1(6),8-dien-7-yl]propan-1-one
• IUPAC传统名: 1-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}-3-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.0^2,^4]nona-1(6),8-dien-7-yl]propan-1-one

登记号

• PubChem SID: 164244296
• PubChem CID: 16397067

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.121708
• LogD (pH = 7.4): 3.1236546
• Log P: 3.1236796
• 摩尔折射率: 119.1579 cm^3
• 极化性: 42.02068 Å^3
• 极化表面积: 38.13 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

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