(1S,4S,5R,13R,17S)-10,17-dihydroxy-4-methyl-14-oxo-4-(prop-2-en-1-yl)-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10-trien-4-ium

• ChemBase编号: 4081
• 分子式: C20H24NO4+
• 平均质量: 342.40886
• 单一同位素质量: 342.17053325
• SMILES: C[N@+]1(CC[C@]23[C@H]4Oc5c(O)ccc(C[C@@H]1[C@]2(O)CCC4=O)c35)CC=C
• Canonical SMILES: C=CC[N@+]1(C)CC[C@@]23[C@@]4([C@H]1Cc1c3c(O[C@H]2C(=O)CC4)c(cc1)O)O
• InChI: InChI=1S/C20H23NO4/c1-3-9-21(2)10-8-19-16-12-4-5-13(22)17(16)25-18(19)14(23)6-7-20(19,24)15(21)11-12/h3-5,15,18,24H,1,6-11H2,2H3/p+1/t15-,18+,19+,20-,21-/m1/s1
• InChIKey: PCSQOABIHJXZMR-YNUHATHGSA-O

名称和登记号

名称

• IUPAC标准名: (1S,4S,5R,13R,17S)-10,17-dihydroxy-4-methyl-14-oxo-4-(prop-2-en-1-yl)-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10-trien-4-ium
• IUPAC传统名: N-methylnaloxonium
• 别名: N-Methylnaloxonium

登记号

• PubChem SID: 160967514; 46508658
• PubChem CID: 6323452

理论计算性质

JChem

• Acid pKa: 7.404654
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0094419
• LogD (pH = 7.4): -0.5491122
• Log P: -2.5421154
• 摩尔折射率: 104.6358 cm^3
• 极化性: 36.31935 Å^3
• 极化表面积: 66.76 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.81
• LOG S: -4.26
• 溶解度: 2.08e-02 g/l

详细说明

DrugBank - DB04509

Drug information: experimental