(3aR,8aR,9aR)-3-{[(2,2-dimethoxyethyl)amino]methyl}-8a-methyl-5-methylidene-dodecahydronaphtho[2,3-b]furan-2-one

• ChemBase编号: 188265
• 分子式: C19H31NO4
• 平均质量: 337.45374
• 单一同位素质量: 337.22530848
• SMILES: C1(=O)C([C@@H]2[C@H](O1)C[C@@]1(C(C2)C(=C)CCC1)C)CNCC(OC)OC
• Canonical SMILES: COC(CNCC1C(=O)O[C@H]2[C@@H]1CC1C(=C)CCC[C@@]1(C2)C)OC
• InChI: InChI=1S/C19H31NO4/c1-12-6-5-7-19(2)9-16-13(8-15(12)19)14(18(21)24-16)10-20-11-17(22-3)23-4/h13-17,20H,1,5-11H2,2-4H3/t13-,14?,15?,16-,19-/m1/s1
• InChIKey: QLQWTPOKMDDMPR-IWJNZZSASA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164244175
• PubChem CID: 16397024

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.38395384
• LogD (pH = 7.4): 1.250082
• Log P: 2.493175
• 摩尔折射率: 91.4254 cm^3
• 极化性: 36.977936 Å^3
• 极化表面积: 56.79 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