(1'S,3S,7'R)-6'-ethyl-1-methoxy-1,2-dihydro-10'-oxa-5'-azaspiro[indole-3,2'-tricyclo[5.3.1.04,8]undecan]-5'-en-2-one

• ChemBase编号: 303954
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: [C@@]12(CC3C4[C@H](C[C@@H]1OC4)C(=N3)CC)C(=O)N(c1c2cccc1)OC
• Canonical SMILES: CON1c2ccccc2[C@@]2(C1=O)CC1N=C([C@H]3C[C@@H]2OCC13)CC
• InChI: InChI=1S/C19H22N2O3/c1-3-14-11-8-17-19(9-15(20-14)12(11)10-24-17)13-6-4-5-7-16(13)21(23-2)18(19)22/h4-7,11-12,15,17H,3,8-10H2,1-2H3/t11-,12?,15?,17+,19+/m1/s1
• InChIKey: BIGABVPVCRHEES-NKZRWYIWSA-N

名称和登记号

名称

• IUPAC标准名: (1'S,3S,7'R)-6'-ethyl-1-methoxy-1,2-dihydro-10'-oxa-5'-azaspiro[indole-3,2'-tricyclo[5.3.1.0^4,^8]undecan]-5'-en-2-one
• IUPAC传统名: (1'S,3S,7'R)-6'-ethyl-1-methoxy-10'-oxa-5'-azaspiro[indole-3,2'-tricyclo[5.3.1.0^4,^8]undecan]-5'-en-2-one
• 别名: Gelsenicine; 4,20-Didehydrogelsedine; Humantenmine

登记号

• CAS号: 82354-38-9

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3017123
• LogD (pH = 7.4): 1.9998952
• Log P: 2.022614
• 摩尔折射率: 88.8151 cm^3
• 极化性: 34.65931 Å^3
• 极化表面积: 51.13 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Cryst.

产品相关信息

• 纯度: 97.0