(3aR,4aR,5R,8aR,9aR)-3-{[(1-hydroxybutan-2-yl)amino]methyl}-8a-methyl-decahydro-2H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one

• ChemBase编号: 205397
• 分子式: C19H31NO4
• 平均质量: 337.45374
• 单一同位素质量: 337.22530848
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C[C@H]1[C@]3(OC3)CCC[C@@]1(C2)C)CNC(CO)CC
• Canonical SMILES: CCC(NCC1C(=O)O[C@H]2[C@@H]1C[C@@H]1[C@](C2)(C)CCC[C@]21OC2)CO
• InChI: InChI=1S/C19H31NO4/c1-3-12(10-21)20-9-14-13-7-16-18(2,8-15(13)24-17(14)22)5-4-6-19(16)11-23-19/h12-16,20-21H,3-11H2,1-2H3/t12?,13-,14?,15-,16-,18-,19+/m1/s1
• InChIKey: HJEYFUGZUBXHKS-DFNCKQNESA-N

名称和登记号

名称

• IUPAC标准名: (3aR,4aR,5R,8aR,9aR)-3-{[(1-hydroxybutan-2-yl)amino]methyl}-8a-methyl-decahydro-2H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one
• IUPAC传统名: (3aR,4aR,5R,8aR,9aR)-3-{[(1-hydroxybutan-2-yl)amino]methyl}-8a-methyl-octahydro-3H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one

登记号

• PubChem SID: 164261307
• PubChem CID: 16401362

理论计算性质

• Acid pKa: 15.120994
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5245903
• LogD (pH = 7.4): -0.48138568
• Log P: 1.6574757
• 摩尔折射率: 89.7741 cm^3
• 极化性: 36.4277 Å^3
• 极化表面积: 71.09 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