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

• ChemBase编号: 204365
• 分子式: C18H29NO4
• 平均质量: 323.42716
• 单一同位素质量: 323.20965841
• SMILES: C1(=O)C([C@@H]2[C@H](O1)C[C@@]1([C@H]([C@]3(OC3)CCC1)C2)C)CNCCCO
• Canonical SMILES: OCCCNCC1C(=O)O[C@H]2[C@@H]1C[C@@H]1[C@](C2)(C)CCC[C@]21OC2
• InChI: InChI=1S/C18H29NO4/c1-17-4-2-5-18(11-22-18)15(17)8-12-13(10-19-6-3-7-20)16(21)23-14(12)9-17/h12-15,19-20H,2-11H2,1H3/t12-,13?,14-,15-,17-,18+/m1/s1
• InChIKey: SHTWMNOBENSPNY-XURZYZGOSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260275
• PubChem CID: 16401119

理论计算性质

• Acid pKa: 15.933837
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.4060893
• LogD (pH = 7.4): -1.3775692
• Log P: 0.77833796
• 摩尔折射率: 85.6967 cm^3
• 极化性: 34.591232 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