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

• ChemBase编号: 213496
• 分子式: C25H24N2O2
• 平均质量: 384.47026
• 单一同位素质量: 384.18377802
• SMILES: [C@@]12(C(=O)[C@]3(CN(C(N(C1)C3)c1c3c(ccc1O)cccc3)C2)C)c1ccccc1
• Canonical SMILES: Oc1ccc2c(c1C1N3C[C@@]4(CN1C[C@](C3)(C4=O)c1ccccc1)C)cccc2
• InChI: InChI=1S/C25H24N2O2/c1-24-13-26-15-25(23(24)29,18-8-3-2-4-9-18)16-27(14-24)22(26)21-19-10-6-5-7-17(19)11-12-20(21)28/h2-12,22,28H,13-16H2,1H3/t22?,24-,25+
• InChIKey: FUPKOYYMJAVKPH-WINZOAQQSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164269406
• PubChem CID: 4967455

理论计算性质

• Acid pKa: 8.100037
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8824713
• LogD (pH = 7.4): 4.2519665
• Log P: 4.197574
• 摩尔折射率: 113.5367 cm^3
• 极化性: 45.598022 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 & Rotamers
• 分类: Derivatives & analogs of Natural Compounds