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

• ChemBase编号: 212378
• 分子式: C22H29N3O
• 平均质量: 351.48516
• 单一同位素质量: 351.23106256
• SMILES: c1(c(n(c2c1cccc2)CC)C)C1N2C[C@@]3(C(=O)[C@@](CN1C3)(C2)CC)C
• Canonical SMILES: CCn1c(C)c(c2c1cccc2)C1N2C[C@@]3(CN1C[C@](C2)(C3=O)CC)C
• InChI: InChI=1S/C22H29N3O/c1-5-22-13-23-11-21(4,20(22)26)12-24(14-22)19(23)18-15(3)25(6-2)17-10-8-7-9-16(17)18/h7-10,19H,5-6,11-14H2,1-4H3/t19?,21-,22+
• InChIKey: QWMMTCFIMJBDET-XDNSSPFJSA-N

名称和登记号

名称

• IUPAC标准名: (5s,7s)-5-ethyl-2-(1-ethyl-2-methyl-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-ethyl-2-methylindol-3-yl)-7-methyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one

登记号

• PubChem SID: 164268288
• PubChem CID: 4964785

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8950996
• LogD (pH = 7.4): 4.137002
• Log P: 4.2391176
• 摩尔折射率: 105.4931 cm^3
• 极化性: 42.134323 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

• 简要说明: Isomers (1:1)
• 分类: Derivatives & analogs of Natural Compounds