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

• ChemBase编号: 213569
• 分子式: C23H28N2O2
• 平均质量: 364.48062
• 单一同位素质量: 364.21507815
• SMILES: [C@@]12(C(=O)[C@]3(CN(C(c4c5c(ccc4O)cccc5)N(C1)C3)C2)CCCC)C
• Canonical SMILES: CCCC[C@]12CN3C[C@@](C2=O)(CN(C1)C3c1c(O)ccc2c1cccc2)C
• InChI: InChI=1S/C23H28N2O2/c1-3-4-11-23-14-24-12-22(2,21(23)27)13-25(15-23)20(24)19-17-8-6-5-7-16(17)9-10-18(19)26/h5-10,20,26H,3-4,11-15H2,1-2H3/t20?,22-,23+
• InChIKey: ZRHALYVUKOPZIQ-BRTIRZTQSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164269479
• PubChem CID: 4868467

理论计算性质

• Acid pKa: 8.050919
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.190121
• LogD (pH = 7.4): 4.508249
• Log P: 4.425646
• 摩尔折射率: 107.2447 cm^3
• 极化性: 43.353302 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4
• 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