(5s,7s)-2-(4-hydroxy-3-methoxyphenyl)-5-methyl-7-propyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one

• ChemBase编号: 194003
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: [C@]12(C(=O)[C@@]3(CN(C(N(C1)C3)c1cc(c(cc1)O)OC)C2)CCC)C
• Canonical SMILES: CCC[C@]12CN3C[C@@](C2=O)(CN(C1)C3c1ccc(c(c1)OC)O)C
• InChI: InChI=1S/C19H26N2O3/c1-4-7-19-11-20-9-18(2,17(19)23)10-21(12-19)16(20)13-5-6-14(22)15(8-13)24-3/h5-6,8,16,22H,4,7,9-12H2,1-3H3/t16?,18-,19+
• InChIKey: XAYJWPFDIYBNRX-JLYLLQBASA-N

名称和登记号

名称

• IUPAC标准名: (5s,7s)-2-(4-hydroxy-3-methoxyphenyl)-5-methyl-7-propyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one
• IUPAC传统名: (1R,5R,7S)-2-(4-hydroxy-3-methoxyphenyl)-5-methyl-7-propyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one

登记号

• PubChem SID: 164249913
• PubChem CID: 752746

理论计算性质

• Acid pKa: 9.907009
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.98802
• LogD (pH = 7.4): 3.3354232
• Log P: 3.3436422
• 摩尔折射率: 92.6567 cm^3
• 极化性: 36.483013 Å^3
• 极化表面积: 53.01 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 (1:1)
• 分类: Derivatives & analogs of Natural Compounds