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

• ChemBase编号: 204547
• 分子式: C20H31NO5
• 平均质量: 365.46384
• 单一同位素质量: 365.2202231
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C[C@H]1[C@]3(OC3)CCC[C@@]1(C2)C)CN(CC1OCCO1)C
• Canonical SMILES: CN(CC1C(=O)O[C@H]2[C@@H]1C[C@@H]1[C@](C2)(C)CCC[C@]21OC2)CC1OCCO1
• InChI: InChI=1S/C20H31NO5/c1-19-4-3-5-20(12-25-20)16(19)8-13-14(18(22)26-15(13)9-19)10-21(2)11-17-23-6-7-24-17/h13-17H,3-12H2,1-2H3/t13-,14?,15-,16-,19-,20+/m1/s1
• InChIKey: MQJLEBPDEFQAAQ-MCUSIYPYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260457
• PubChem CID: 16401162

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.52750987
• LogD (pH = 7.4): 1.2241071
• Log P: 1.8519303
• 摩尔折射率: 94.6893 cm^3
• 极化性: 38.33104 Å^3
• 极化表面积: 60.53 Å^2
• 可自由旋转的化学键: 4
• 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