(3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-({1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}methyl)-dodecahydronaphtho[2,3-b]furan-2-one

• ChemBase编号: 185184
• 分子式: C25H39NO2
• 平均质量: 385.58266
• 单一同位素质量: 385.29807949
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C[C@@H]1[C@@](C2)(CCCC1=C)C)CN1C2CC(C1)(CC(C2)(C)C)C
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CC3(CC1CC(C3)(C)C)C)C[C@@H]1[C@](C2)(C)CCCC1=C
• InChI: InChI=1S/C25H39NO2/c1-16-7-6-8-25(5)12-21-18(9-20(16)25)19(22(27)28-21)13-26-15-24(4)11-17(26)10-23(2,3)14-24/h17-21H,1,6-15H2,2-5H3/t17?,18-,19?,20+,21-,24?,25-/m1/s1
• InChIKey: VXTVLBRGOQKEPU-OYUUMQLOSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-({1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}methyl)-dodecahydronaphtho[2,3-b]furan-2-one
• IUPAC传统名: (3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-({1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}methyl)-octahydro-3H-naphtho[2,3-b]furan-2-one

登记号

• PubChem SID: 164241094
• PubChem CID: 16396205

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.3671169
• LogD (pH = 7.4): 1.8872311
• Log P: 4.855505
• 摩尔折射率: 112.4705 cm^3
• 极化性: 45.189163 Å^3
• 极化表面积: 29.54 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

• 简要说明: Conformers
• 分类: Rare Derivatives of Natural Compounds