(1R,5S,8R,9S,12R,14R)-8,12-dimethyl-4-(morpholin-4-ylmethyl)-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one

• ChemBase编号: 202224
• 分子式: C19H29NO4
• 平均质量: 335.43786
• 单一同位素质量: 335.20965841
• SMILES: [C@@H]12[C@@]34[C@H](C(C(=O)O3)CN3CCOCC3)CC[C@H]([C@@H]4CC[C@]2(O1)C)C
• Canonical SMILES: O=C1O[C@@]23[C@H](C1CN1CCOCC1)CC[C@H]([C@@H]2CC[C@@]1([C@H]3O1)C)C
• InChI: InChI=1S/C19H29NO4/c1-12-3-4-15-13(11-20-7-9-22-10-8-20)16(21)23-19(15)14(12)5-6-18(2)17(19)24-18/h12-15,17H,3-11H2,1-2H3/t12-,13?,14+,15+,17-,18-,19-/m1/s1
• InChIKey: XDBRBIFUPYHAOB-VLUXVHBMSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,8R,9S,12R,14R)-8,12-dimethyl-4-(morpholin-4-ylmethyl)-2,13-dioxatetracyclo[7.5.0.0^1,^5.0^1^2,^1^4]tetradecan-3-one
• IUPAC传统名: (1R,5S,8R,9S,12R,14R)-8,12-dimethyl-4-(morpholin-4-ylmethyl)-2,13-dioxatetracyclo[7.5.0.0^1,^5.0^1^2,^1^4]tetradecan-3-one

登记号

• PubChem SID: 164258134
• PubChem CID: 16400029

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.34105226
• LogD (pH = 7.4): 1.749475
• Log P: 1.9153323
• 摩尔折射率: 88.5041 cm^3
• 极化性: 35.77759 Å^3
• 极化表面积: 51.3 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

• 分类: Derivatives & analogs of Natural Compounds