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

• ChemBase编号: 212214
• 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)c([nH]c2c1cccc2)C
• Canonical SMILES: CC[C@]12CN3C[C@@](C2=O)(CN(C1)C3c1c(C)[nH]c2c1cccc2)C
• InChI: InChI=1S/C20H25N3O/c1-4-20-11-22-9-19(3,18(20)24)10-23(12-20)17(22)16-13(2)21-15-8-6-5-7-14(15)16/h5-8,17,21H,4,9-12H2,1-3H3/t17?,19-,20+
• InChIKey: HVHDYYQVEQYZRT-CTXDPNEZSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164268124
• PubChem CID: 4964409

理论计算性质

• Acid pKa: 15.948961
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2479217
• LogD (pH = 7.4): 3.540924
• Log P: 3.6586335
• 摩尔折射率: 95.8478 cm^3
• 极化性: 38.525585 Å^3
• 极化表面积: 39.34 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 (3:2)
• 分类: Derivatives & analogs of Natural Compounds