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

• ChemBase编号: 212740
• 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)c1c(c(OC)ccc1)O)C2)CCC)C
• Canonical SMILES: CCC[C@]12CN3C[C@@](C2=O)(CN(C1)C3c1cccc(c1O)OC)C
• InChI: InChI=1S/C19H26N2O3/c1-4-8-19-11-20-9-18(2,17(19)23)10-21(12-19)16(20)13-6-5-7-14(24-3)15(13)22/h5-7,16,22H,4,8-12H2,1-3H3/t16?,18-,19+
• InChIKey: VPVNIHKQDUXWFT-JLYLLQBASA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164268650
• PubChem CID: 1510892

理论计算性质

• Acid pKa: 8.533082
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3848686
• LogD (pH = 7.4): 3.266635
• Log P: 3.3436422
• 摩尔折射率: 92.6567 cm^3
• 极化性: 36.483356 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 (4:3)
• 分类: Derivatives & analogs of Natural Compounds