1-(piperidin-1-yl)-4-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]butane-1,4-dione

• ChemBase编号: 194153
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: c12[C@@H]3C([C@@H]3Cc1n(nc2C)C(=O)CCC(=O)N1CCCCC1)(C)C
• Canonical SMILES: O=C(N1CCCCC1)CCC(=O)n1nc(c2c1C[C@@H]1[C@H]2C1(C)C)C
• InChI: InChI=1S/C19H27N3O2/c1-12-17-14(11-13-18(17)19(13,2)3)22(20-12)16(24)8-7-15(23)21-9-5-4-6-10-21/h13,18H,4-11H2,1-3H3/t13-,18-/m1/s1
• InChIKey: RMZYOQILAOZFRZ-FZKQIMNGSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164250063
• PubChem CID: 906717

理论计算性质

• Acid pKa: 17.526846
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.068834
• LogD (pH = 7.4): 1.0688365
• Log P: 1.0688366
• 摩尔折射率: 92.8885 cm^3
• 极化性: 35.45254 Å^3
• 极化表面积: 55.2 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
• 分类: Derivatives & analogs of Natural Compounds