(3aR,5S,8aR,9aR)-3-({[2-(cyclohex-1-en-1-yl)ethyl]amino}methyl)-5,8a-dimethyl-2H,3H,3aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one

• ChemBase编号: 193095
• 分子式: C23H35NO2
• 平均质量: 357.5295
• 单一同位素质量: 357.26677937
• SMILES: C1(=O)C([C@H]2C=C3[C@@](C[C@H]2O1)(CCC[C@@H]3C)C)CNCCC1=CCCCC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CNCCC1=CCCCC1)C=C1[C@](C2)(C)CCC[C@@H]1C
• InChI: InChI=1S/C23H35NO2/c1-16-7-6-11-23(2)14-21-18(13-20(16)23)19(22(25)26-21)15-24-12-10-17-8-4-3-5-9-17/h8,13,16,18-19,21,24H,3-7,9-12,14-15H2,1-2H3/t16-,18+,19?,21+,23+/m0/s1
• InChIKey: HXYJGBLGTALODR-NZOGGUBZSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,5S,8aR,9aR)-3-({[2-(cyclohex-1-en-1-yl)ethyl]amino}methyl)-5,8a-dimethyl-2H,3H,3aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one
• IUPAC传统名: (3aR,5S,8aR,9aR)-3-({[2-(cyclohex-1-en-1-yl)ethyl]amino}methyl)-5,8a-dimethyl-3H,3aH,5H,6H,7H,8H,9H,9aH-naphtho[2,3-b]furan-2-one

登记号

• PubChem SID: 164249005
• PubChem CID: 16397996

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.0580785
• LogD (pH = 7.4): 1.7369545
• Log P: 4.278633
• 摩尔折射率: 106.9463 cm^3
• 极化性: 41.995953 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds