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

• ChemBase编号: 202626
• 分子式: C20H31NO4
• 平均质量: 349.46444
• 单一同位素质量: 349.22530848
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C[C@@H]1[C@@](C2)(CCCC1=C)C)CN(CC1OCCO1)C
• Canonical SMILES: CN(CC1C(=O)O[C@H]2[C@@H]1C[C@H]1C(=C)CCC[C@@]1(C2)C)CC1OCCO1
• InChI: InChI=1S/C20H31NO4/c1-13-5-4-6-20(2)10-17-14(9-16(13)20)15(19(22)25-17)11-21(3)12-18-23-7-8-24-18/h14-18H,1,4-12H2,2-3H3/t14-,15?,16+,17-,20-/m1/s1
• InChIKey: DRPJZGANZIVCHP-OUJHOVAXSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164258536
• PubChem CID: 16400263

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.32526463
• LogD (pH = 7.4): 2.0768805
• Log P: 2.704698
• 摩尔折射率: 94.7511 cm^3
• 极化性: 38.092556 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 4
• 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