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

• ChemBase编号: 194473
• 分子式: C18H23BrN2O2
• 平均质量: 379.29142
• 单一同位素质量: 378.09428999
• SMILES: [C@@]12(C(=O)[C@]3(CN(C(N(C1)C3)c1c(ccc(c1)Br)O)C2)CCC)C
• Canonical SMILES: CCC[C@]12CN3C[C@@](C2=O)(CN(C1)C3c1cc(Br)ccc1O)C
• InChI: InChI=1S/C18H23BrN2O2/c1-3-6-18-10-20-8-17(2,16(18)23)9-21(11-18)15(20)13-7-12(19)4-5-14(13)22/h4-5,7,15,22H,3,6,8-11H2,1-2H3/t15?,17-,18+
• InChIKey: RYDZIKXERPTGGF-ZNXRZULTSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164250383
• PubChem CID: 1213865

理论计算性质

• Acid pKa: 7.619439
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9758189
• LogD (pH = 7.4): 4.0556817
• Log P: 4.2700663
• 摩尔折射率: 93.8163 cm^3
• 极化性: 36.702557 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3
• 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