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

• ChemBase编号: 194538
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: c1(C2N3C[C@]4(C(=O)[C@@](C3)(CN2C4)CCC)C)c([nH]c2c1cccc2)C
• Canonical SMILES: CCC[C@]12CN3C[C@@](C2=O)(CN(C1)C3c1c(C)[nH]c2c1cccc2)C
• InChI: InChI=1S/C21H27N3O/c1-4-9-21-12-23-10-20(3,19(21)25)11-24(13-21)18(23)17-14(2)22-16-8-6-5-7-15(16)17/h5-8,18,22H,4,9-13H2,1-3H3/t18?,20-,21+
• InChIKey: OFJNLXUFXBWJNB-VCSGRIEYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164250448
• PubChem CID: 906847

理论计算性质

• Acid pKa: 15.948961
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6704504
• LogD (pH = 7.4): 3.9799926
• Log P: 4.1032023
• 摩尔折射率: 100.4488 cm^3
• 极化性: 40.37187 Å^3
• 极化表面积: 39.34 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: Isomers
• 分类: Derivatives & analogs of Natural Compounds