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

• ChemBase编号: 211868
• 分子式: C20H25N3O
• 平均质量: 323.432
• 单一同位素质量: 323.19976244
• SMILES: c1(C2N3C[C@@]4(C(=O)[C@](C3)(CN2C4)CC)C)cn(c2c1cccc2)C
• Canonical SMILES: CC[C@]12CN3C[C@@](C2=O)(CN(C1)C3c1cn(c2c1cccc2)C)C
• InChI: InChI=1S/C20H25N3O/c1-4-20-12-22-10-19(2,18(20)24)11-23(13-20)17(22)15-9-21(3)16-8-6-5-7-14(15)16/h5-9,17H,4,10-13H2,1-3H3/t17?,19-,20+
• InChIKey: VESJTZYIHUNSMA-CTXDPNEZSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164267778
• PubChem CID: 4839294

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.457785
• LogD (pH = 7.4): 3.6040587
• Log P: 3.6827483
• 摩尔折射率: 95.5948 cm^3
• 极化性: 38.52394 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

• 简要说明: Isomers (3:1)
• 分类: Derivatives & analogs of Natural Compounds