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

• ChemBase编号: 188558
• 分子式: C21H34ClNO3
• 平均质量: 383.95256
• 单一同位素质量: 383.22272163
• SMILES: C1(C(=O)O[C@H]2[C@@H]1CC1[C@]3(OC3)CCC[C@@]1(C2)C)CN1CCC(CC1)C.Cl
• Canonical SMILES: CC1CCN(CC1)CC1C(=O)O[C@H]2[C@@H]1CC1[C@](C2)(C)CCC[C@]21OC2.Cl
• InChI: InChI=1S/C21H33NO3.ClH/c1-14-4-8-22(9-5-14)12-16-15-10-18-20(2,11-17(15)25-19(16)23)6-3-7-21(18)13-24-21;/h14-18H,3-13H2,1-2H3;1H/t15-,16?,17-,18?,20-,21+;/m1./s1
• InChIKey: AXAVVFBPZWJNMX-JWFQETMZSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164244468
• PubChem CID: 52993613

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.47334453
• LogD (pH = 7.4): 0.7546735
• Log P: 2.9289134
• 摩尔折射率: 96.5243 cm^3
• 极化性: 38.74728 Å^3
• 极化表面积: 42.07 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: HCl
• 分类: Rare Derivatives of Natural Compounds