(3aS,5aS,9bS)-5a,9-dimethyl-3-[(3-methylpiperidin-1-yl)methyl]-2H,3H,3aH,4H,5H,5aH,8H,9bH-naphtho[1,2-b]furan-2,8-dione

• ChemBase编号: 185809
• 分子式: C21H29NO3
• 平均质量: 343.45986
• 单一同位素质量: 343.21474379
• SMILES: C12=C(C(=O)C=C[C@@]2(CC[C@@H]2[C@@H]1OC(=O)C2CN1CC(CCC1)C)C)C
• Canonical SMILES: CC1CCCN(C1)CC1C(=O)O[C@H]2[C@H]1CC[C@@]1(C2=C(C)C(=O)C=C1)C
• InChI: InChI=1S/C21H29NO3/c1-13-5-4-10-22(11-13)12-16-15-6-8-21(3)9-7-17(23)14(2)18(21)19(15)25-20(16)24/h7,9,13,15-16,19H,4-6,8,10-12H2,1-3H3/t13?,15-,16?,19-,21-/m0/s1
• InChIKey: DOKPHLDPKYIWJE-UWRYJKATSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,5aS,9bS)-5a,9-dimethyl-3-[(3-methylpiperidin-1-yl)methyl]-2H,3H,3aH,4H,5H,5aH,8H,9bH-naphtho[1,2-b]furan-2,8-dione
• IUPAC传统名: (3aS,5aS,9bS)-5a,9-dimethyl-3-[(3-methylpiperidin-1-yl)methyl]-3H,3aH,4H,5H,9bH-naphtho[1,2-b]furan-2,8-dione

登记号

• PubChem SID: 164241719
• PubChem CID: 16396386

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.0048643677
• LogD (pH = 7.4): 1.5585649
• Log P: 3.244491
• 摩尔折射率: 98.9475 cm^3
• 极化性: 38.37209 Å^3
• 极化表面积: 46.61 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: Rare Derivatives of Natural Compounds