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

• ChemBase编号: 213208
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c1(C2N3C[C@@]4(C(=O)[C@@](CN2C4)(C3)CC)C)c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(c[nH]2)C1N2C[C@@]3(CN1C[C@](C2)(C3=O)CC)C
• InChI: InChI=1S/C20H25N3O2/c1-4-20-11-22-9-19(2,18(20)24)10-23(12-20)17(22)15-8-21-16-6-5-13(25-3)7-14(15)16/h5-8,17,21H,4,9-12H2,1-3H3/t17?,19-,20+
• InChIKey: BPSZSGWQDHTQGS-CTXDPNEZSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164269118
• PubChem CID: 4966801

理论计算性质

• Acid pKa: 16.051094
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.415271
• LogD (pH = 7.4): 3.2662745
• Log P: 3.301401
• 摩尔折射率: 97.1613 cm^3
• 极化性: 39.253517 Å^3
• 极化表面积: 48.57 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