(15S)-5-methoxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-14-yl 3-(morpholin-4-yl)propanoate

• ChemBase编号: 186399
• 分子式: C26H37NO4
• 平均质量: 427.57628
• 单一同位素质量: 427.27225867
• SMILES: [C@@]12(C(C3C(c4c(CC3)cc(cc4)OC)CC2)CCC1OC(=O)CCN1CCOCC1)C
• Canonical SMILES: COc1ccc2c(c1)CCC1C2CC[C@]2(C1CCC2OC(=O)CCN1CCOCC1)C
• InChI: InChI=1S/C26H37NO4/c1-26-11-9-21-20-6-4-19(29-2)17-18(20)3-5-22(21)23(26)7-8-24(26)31-25(28)10-12-27-13-15-30-16-14-27/h4,6,17,21-24H,3,5,7-16H2,1-2H3/t21?,22?,23?,24?,26-/m0/s1
• InChIKey: UXZOQOXHDQJUIB-CKCGOSOXSA-N

名称和登记号

名称

• IUPAC标准名: (15S)-5-methoxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5-trien-14-yl 3-(morpholin-4-yl)propanoate
• IUPAC传统名: (15S)-5-methoxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5-trien-14-yl 3-(morpholin-4-yl)propanoate

登记号

• PubChem SID: 164242309
• PubChem CID: 16396573

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0914147
• LogD (pH = 7.4): 4.175692
• Log P: 4.242532
• 摩尔折射率: 120.7414 cm^3
• 极化性: 47.747395 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds