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

• ChemBase编号: 211407
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: c1(c(n(c2c1cccc2)CC)C)C1N2C[C@@]3(C(=O)[C@](C2)(CN1C3)C)C
• Canonical SMILES: CCn1c(C)c(c2c1cccc2)C1N2C[C@]3(CN1C[C@@](C2)(C3=O)C)C
• InChI: InChI=1S/C21H27N3O/c1-5-24-14(2)17(15-8-6-7-9-16(15)24)18-22-10-20(3)11-23(18)13-21(4,12-22)19(20)25/h6-9,18H,5,10-13H2,1-4H3/t18?,20-,21+
• InChIKey: KDJJXXIPQWYZTB-VCSGRIEYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164267317
• PubChem CID: 1508331

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6328843
• LogD (pH = 7.4): 3.7263746
• Log P: 3.7945487
• 摩尔折射率: 100.8921 cm^3
• 极化性: 40.288048 Å^3
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 2
• 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