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

• ChemBase编号: 188283
• 分子式: C21H34N2O3
• 平均质量: 362.50626
• 单一同位素质量: 362.25694296
• SMILES: C1(C(=O)O[C@H]2[C@@H]1CC1[C@]3(OC3)CCC[C@@]1(C2)C)CN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CC1C(=O)O[C@H]2[C@@H]1CC1[C@](C2)(C)CCC[C@]21OC2
• InChI: InChI=1S/C21H34N2O3/c1-3-22-7-9-23(10-8-22)13-16-15-11-18-20(2,12-17(15)26-19(16)24)5-4-6-21(18)14-25-21/h15-18H,3-14H2,1-2H3/t15-,16?,17-,18?,20-,21+/m1/s1
• InChIKey: PWZIDACZWRSZDD-VBSSSLMHSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164244193
• PubChem CID: 16397033

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.043041
• LogD (pH = 7.4): 0.65978444
• Log P: 1.9954557
• 摩尔折射率: 100.6324 cm^3
• 极化性: 40.275204 Å^3
• 极化表面积: 45.31 Å^2
• 可自由旋转的化学键: 3
• 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