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

• ChemBase编号: 210999
• 分子式: C21H24N2O2
• 平均质量: 336.42746
• 单一同位素质量: 336.18377802
• SMILES: [C@@]12(C(=O)[C@]3(CN(C(c4c5c(ccc4O)cccc5)N(C1)C3)C2)CC)C
• Canonical SMILES: CC[C@]12CN3C[C@@](C2=O)(CN(C1)C3c1c(O)ccc2c1cccc2)C
• InChI: InChI=1S/C21H24N2O2/c1-3-21-12-22-10-20(2,19(21)25)11-23(13-21)18(22)17-15-7-5-4-6-14(15)8-9-16(17)24/h4-9,18,24H,3,10-13H2,1-2H3/t18?,20-,21+
• InChIKey: FWYHSWWEJAATFT-VCSGRIEYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164266909
• PubChem CID: 4837323

理论计算性质

• Acid pKa: 8.061549
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2769725
• LogD (pH = 7.4): 3.606762
• Log P: 3.530492
• 摩尔折射率: 98.0427 cm^3
• 极化性: 39.66103 Å^3
• 极化表面积: 43.78 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
• 分类: Derivatives & analogs of Natural Compounds