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

• ChemBase编号: 211980
• 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)CC)C)cn(c2c1cccc2)CC
• Canonical SMILES: CCn1cc(c2c1cccc2)C1N2C[C@@]3(CN1C[C@](C2)(C3=O)CC)C
• InChI: InChI=1S/C21H27N3O/c1-4-21-13-23-11-20(3,19(21)25)12-24(14-21)18(23)16-10-22(5-2)17-9-7-6-8-15(16)17/h6-10,18H,4-5,11-14H2,1-3H3/t18?,20-,21+
• InChIKey: BHXUJJSVJJBEQZ-VCSGRIEYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164267890
• PubChem CID: 4839533

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8930376
• LogD (pH = 7.4): 3.973707
• Log P: 4.039556
• 摩尔折射率: 100.3434 cm^3
• 极化性: 40.370064 Å^3
• 极化表面积: 28.48 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

• 分类: Derivatives & analogs of Natural Compounds