(3aR,8aR,9aR)-3-{[(3-methoxypropyl)amino]methyl}-5,8a-dimethyl-2H,3H,3aH,4H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one

• ChemBase编号: 188434
• 分子式: C19H31NO3
• 平均质量: 321.45434
• 单一同位素质量: 321.23039386
• SMILES: C1(=O)C([C@@H]2[C@H](O1)C[C@@]1(C(=C(CCC1)C)C2)C)CNCCCOC
• Canonical SMILES: COCCCNCC1C(=O)O[C@H]2[C@@H]1CC1=C(C)CCC[C@@]1(C2)C
• InChI: InChI=1S/C19H31NO3/c1-13-6-4-7-19(2)11-17-14(10-16(13)19)15(18(21)23-17)12-20-8-5-9-22-3/h14-15,17,20H,4-12H2,1-3H3/t14-,15?,17-,19-/m1/s1
• InChIKey: BGKMCMULUPGYJR-PQACXDNCSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,8aR,9aR)-3-{[(3-methoxypropyl)amino]methyl}-5,8a-dimethyl-2H,3H,3aH,4H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one
• IUPAC传统名: (3aR,8aR,9aR)-3-{[(3-methoxypropyl)amino]methyl}-5,8a-dimethyl-3H,3aH,4H,6H,7H,8H,9H,9aH-naphtho[2,3-b]furan-2-one

登记号

• PubChem SID: 164244344
• PubChem CID: 16397087

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0395032
• LogD (pH = 7.4): -0.2472833
• Log P: 2.1726408
• 摩尔折射率: 91.3156 cm^3
• 极化性: 36.278233 Å^3
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 6
• 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