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

• ChemBase编号: 203417
• 分子式: C18H29NO3
• 平均质量: 307.42776
• 单一同位素质量: 307.21474379
• SMILES: C1(=O)C([C@@H]2[C@H](O1)C[C@@]1([C@@H](C2)C(=C)CCC1)C)CNCCCO
• Canonical SMILES: OCCCNCC1C(=O)O[C@H]2[C@@H]1C[C@H]1C(=C)CCC[C@@]1(C2)C
• InChI: InChI=1S/C18H29NO3/c1-12-5-3-6-18(2)10-16-13(9-15(12)18)14(17(21)22-16)11-19-7-4-8-20/h13-16,19-20H,1,3-11H2,2H3/t13-,14?,15+,16-,18-/m1/s1
• InChIKey: PXEBPWGMOBBRIV-SUJZQTJDSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164259327
• PubChem CID: 16400731

理论计算性质

• Acid pKa: 15.933837
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.5533205
• LogD (pH = 7.4): -0.52479464
• Log P: 1.6311058
• 摩尔折射率: 85.7585 cm^3
• 极化性: 34.36467 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5
• 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