(5s,7s)-5,7-dimethyl-2-(2-methyl-1H-indol-3-yl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-one

• ChemBase编号: 187108
• 分子式: C19H23N3O
• 平均质量: 309.40542
• 单一同位素质量: 309.18411237
• SMILES: c1(C2N3C[C@@]4(C(=O)[C@](C3)(CN2C4)C)C)c([nH]c2c1cccc2)C
• Canonical SMILES: O=C1[C@]2(C)CN3C[C@@]1(C)CN(C2)C3c1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C19H23N3O/c1-12-15(13-6-4-5-7-14(13)20-12)16-21-8-18(2)9-22(16)11-19(3,10-21)17(18)23/h4-7,16,20H,8-11H2,1-3H3/t16?,18-,19+
• InChIKey: HWSMNUZKFJXCCS-JLYLLQBASA-N

名称和登记号

名称

• IUPAC标准名: (5s,7s)-5,7-dimethyl-2-(2-methyl-1H-indol-3-yl)-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one
• IUPAC传统名: (1s,5R,7S)-5,7-dimethyl-2-(2-methyl-1H-indol-3-yl)-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one

登记号

• PubChem SID: 164243018
• PubChem CID: 818064

理论计算性质

• Acid pKa: 15.948961
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.975263
• LogD (pH = 7.4): 3.132888
• Log P: 3.2140648
• 摩尔折射率: 91.2468 cm^3
• 极化性: 36.679375 Å^3
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds