1-[2-(pyridin-3-yl)piperidin-1-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: 185975
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: c12[C@@H]3C([C@@H]3Cc1n(nc2C)CC(=O)N1C(c2cnccc2)CCCC1)(C)C
• Canonical SMILES: O=C(N1CCCCC1c1cccnc1)Cn1nc(c2c1C[C@@H]1[C@H]2C1(C)C)C
• InChI: InChI=1S/C22H28N4O/c1-14-20-18(11-16-21(20)22(16,2)3)26(24-14)13-19(27)25-10-5-4-8-17(25)15-7-6-9-23-12-15/h6-7,9,12,16-17,21H,4-5,8,10-11,13H2,1-3H3/t16-,17?,21-/m1/s1
• InChIKey: CFHSVXWZTYDVSM-RZSJKOKISA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(pyridin-3-yl)piperidin-1-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-[2-(pyridin-3-yl)piperidin-1-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: 164241885
• PubChem CID: 16396432

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0221539
• LogD (pH = 7.4): 2.091418
• Log P: 2.0923917
• 摩尔折射率: 116.1514 cm^3
• 极化性: 40.391083 Å^3
• 极化表面积: 51.02 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: Rotamers, Conformers
• 分类: Rare Derivatives of Natural Compounds