(1R,9R,16R,18R,21R)-18-(methoxycarbonyl)-12-methyl-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-trien-12-ium iodide

• ChemBase编号: 222247
• 分子式: C22H29IN2O2
• 平均质量: 480.38233
• 单一同位素质量: 480.12737618
• SMILES: [C@@]123[C@@]4([C@H]5[C@@](C[C@H]1C(=O)OC)(CC3)CCC[N+]5(CC4)C)c1c(N2)cccc1.[I-]
• Canonical SMILES: COC(=O)[C@@H]1C[C@@]23CCC[N+]4([C@H]3[C@@]3([C@@]1(CC2)Nc1c3cccc1)CC4)C.[I-]
• InChI: InChI=1S/C22H29N2O2.HI/c1-24-12-5-8-20-9-10-22(16(14-20)18(25)26-2)21(11-13-24,19(20)24)15-6-3-4-7-17(15)23-22;/h3-4,6-7,16,19,23H,5,8-14H2,1-2H3;1H/q+1;/p-1/t16-,19+,20+,21+,22-,24?;/m0./s1
• InChIKey: MMXIKDCZMITKAM-PYZPVBCJSA-M

名称和登记号

名称

• IUPAC标准名: (1R,9R,16R,18R,21R)-18-(methoxycarbonyl)-12-methyl-2,12-diazahexacyclo[14.2.2.1^9,^1^2.0^1,^9.0^3,^8.0^1^6,^2^1]henicosa-3,5,7-trien-12-ium iodide
• IUPAC传统名: (1R,9R,16R,18R,21R)-18-(methoxycarbonyl)-12-methyl-2,12-diazahexacyclo[14.2.2.1^9,^1^2.0^1,^9.0^3,^8.0^1^6,^2^1]henicosa-3,5,7-trien-12-ium iodide

登记号

• PubChem SID: 164278157
• PubChem CID: 52994276

理论计算性质

• Acid pKa: 17.73566
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.878824
• LogD (pH = 7.4): -1.8757867
• Log P: -1.8757478
• 摩尔折射率: 112.9501 cm^3
• 极化性: 39.513832 Å^3
• 极化表面积: 38.33 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

• 成盐信息: I-
• 分类: Rare Derivatives of Natural Compounds