methyl (1R,12S,19S)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate hydroiodide

• ChemBase编号: 119184
• 分子式: C21H27IN2O2
• 平均质量: 466.35575
• 单一同位素质量: 466.11172611
• SMILES: C12=C(C[C@]3([C@H]4[C@]1(c1c(N2)cccc1)CCN4CCC3)CC)C(=O)OC.I
• Canonical SMILES: COC(=O)C1=C2Nc3c([C@@]42[C@@H]2[C@@](C1)(CC)CCCN2CC4)cccc3.I
• InChI: InChI=1S/C21H26N2O2.HI/c1-3-20-9-6-11-23-12-10-21(19(20)23)15-7-4-5-8-16(15)22-17(21)14(13-20)18(24)25-2;/h4-5,7-8,19,22H,3,6,9-13H2,1-2H3;1H/t19-,20-,21-;/m0./s1
• InChIKey: IPRQLIQHHNJRSJ-OCIDDWSYSA-N

名称和登记号

名称

• IUPAC标准名: methyl (1R,12S,19S)-12-ethyl-8,16-diazapentacyclo[10.6.1.0^1,^9.0^2,^7.0^1^6,^1^9]nonadeca-2,4,6,9-tetraene-10-carboxylate hydroiodide
• IUPAC传统名: methyl (1R,12S,19S)-12-ethyl-8,16-diazapentacyclo[10.6.1.0^1,^9.0^2,^7.0^1^6,^1^9]nonadeca-2,4,6,9-tetraene-10-carboxylate hydroiodide
• 别名: (3aS,3a1S,10bR)-methyl 3a-ethyl-2,3,3a,3a1,4,6,11,12-octahydro-1H-indolizino[8,1-cd]carbazole-5-carboxylate hydroiodide

登记号

• PubChem SID: 162107354
• PubChem CID: 52991724

理论计算性质

• Acid pKa: 14.075481
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.678482
• LogD (pH = 7.4): 0.10477687
• Log P: 2.7938316
• 摩尔折射率: 100.2852 cm^3
• 极化性: 38.221523 Å^3
• 极化表面积: 41.57 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

• 成盐信息: HI