(3aR,4aS,8aR,9aR)-3-{1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl}-8a-methyl-5-methylidene-dodecahydronaphtho[2,3-b]furan-2-one

• ChemBase编号: 203273
• 分子式: C22H33NO4
• 平均质量: 375.50172
• 单一同位素质量: 375.24095854
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C[C@@H]1[C@@](C2)(CCCC1=C)C)CN1CCC2(CC1)OCCO2
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCC3(CC1)OCCO3)C[C@@H]1[C@](C2)(C)CCCC1=C
• InChI: InChI=1S/C22H33NO4/c1-15-4-3-5-21(2)13-19-16(12-18(15)21)17(20(24)27-19)14-23-8-6-22(7-9-23)25-10-11-26-22/h16-19H,1,3-14H2,2H3/t16-,17?,18+,19-,21-/m1/s1
• InChIKey: PAXXEMKFBLFNJK-XNACDDMESA-N

名称和登记号

名称

• IUPAC标准名: (3aR,4aS,8aR,9aR)-3-{1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl}-8a-methyl-5-methylidene-dodecahydronaphtho[2,3-b]furan-2-one
• IUPAC传统名: (3aR,4aS,8aR,9aR)-3-{1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl}-8a-methyl-5-methylidene-octahydro-3H-naphtho[2,3-b]furan-2-one

登记号

• PubChem SID: 164259183
• PubChem CID: 16400641

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.04384034
• LogD (pH = 7.4): 1.567745
• Log P: 3.3080864
• 摩尔折射率: 101.7933 cm^3
• 极化性: 41.045822 Å^3
• 极化表面积: 48.0 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

• 分类: Derivatives & analogs of Natural Compounds