(3aR,5S,8aR,9aR)-3-{[(1,3-dioxolan-2-ylmethyl)(methyl)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: 203502
• 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=C1[C@@](C2)(CCC[C@@H]1C)C)CN(CC1OCCO1)C
• Canonical SMILES: CN(CC1C(=O)O[C@H]2[C@@H]1C=C1[C@@H](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/h9,13-15,17-18H,4-8,10-12H2,1-3H3/t13-,14+,15?,17+,20+/m0/s1
• InChIKey: QITIRYHLULOZRG-RTVLJBADSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,5S,8aR,9aR)-3-{[(1,3-dioxolan-2-ylmethyl)(methyl)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-{[(1,3-dioxolan-2-ylmethyl)(methyl)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: 164259412
• PubChem CID: 16400770

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.22674842
• LogD (pH = 7.4): 1.9847736
• Log P: 2.6467645
• 摩尔折射率: 95.8236 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