2,5,7-trimethyl-2-{[(3Z)-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-ylidene]methyl}-1,3-diazatricyclo[3.3.1.13,7]decan-6-one

• ChemBase编号: 202339
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: C1(N2CC3(C(=O)C(C2)(CN1C3)C)C)(/C=C/1\C(=O)N(c2c1cccc2)C)C
• Canonical SMILES: O=C1N(C)c2c(/C/1=C/C1(C)N3CC4(CN1CC(C3)(C4=O)C)C)cccc2
• InChI: InChI=1S/C21H25N3O2/c1-19-10-23-12-20(2,18(19)26)13-24(11-19)21(23,3)9-15-14-7-5-6-8-16(14)22(4)17(15)25/h5-9H,10-13H2,1-4H3/b15-9-
• InChIKey: WDWFTQNSEOGQHO-DHDCSXOGSA-N

名称和登记号

名称

• IUPAC标准名: 2,5,7-trimethyl-2-{[(3Z)-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-ylidene]methyl}-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one
• IUPAC传统名: 2,5,7-trimethyl-2-{[(3Z)-1-methyl-2-oxoindol-3-ylidene]methyl}-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one

登记号

• PubChem SID: 164258249
• PubChem CID: 1097643

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2762456
• LogD (pH = 7.4): 2.584178
• Log P: 2.5899293
• 摩尔折射率: 101.6854 cm^3
• 极化性: 39.182396 Å^3
• 极化表面积: 43.86 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