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

• ChemBase编号: 185511
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: c1(C2N3C[C@@]4(C([C@@](CN2C4)(C3)C)O)C)cn(c2c1cccc2)CC
• Canonical SMILES: CCn1cc(c2c1cccc2)C1N2C[C@]3(CN1C[C@@](C2)(C3O)C)C
• InChI: InChI=1S/C20H27N3O/c1-4-21-9-15(14-7-5-6-8-16(14)21)17-22-10-19(2)11-23(17)13-20(3,12-22)18(19)24/h5-9,17-18,24H,4,10-13H2,1-3H3/t17?,18?,19-,20+
• InChIKey: BJJQIIUYWZVYRT-KHSMEXAKSA-N

名称和登记号

名称

• IUPAC标准名: (5s,7s)-2-(1-ethyl-1H-indol-3-yl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-ol
• IUPAC传统名: (5s,7s)-2-(1-ethylindol-3-yl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-ol

登记号

• PubChem SID: 164241421
• PubChem CID: 929028

理论计算性质

• Acid pKa: 14.169678
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7432957
• LogD (pH = 7.4): 2.6359942
• Log P: 2.675433
• 摩尔折射率: 96.3589 cm^3
• 极化性: 39.07482 Å^3
• 极化表面积: 31.64 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: Diastereomers (3:1)
• 分类: Rare Derivatives of Natural Compounds