(1S,3R,7R,9R,13R)-9,13-dimethyl-4-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}-6,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradecan-5-one

• ChemBase编号: 205729
• 分子式: C24H33N3O3
• 平均质量: 411.53712
• 单一同位素质量: 411.25219193
• SMILES: [C@@]123O[C@@]1(CCC[C@@]2(C[C@@H]1[C@@H](C(C(=O)O1)CN1CCN(c2ncccc2)CC1)C3)C)C
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCN(CC1)c1ccccn1)C[C@@]13[C@](C2)(C)CCC[C@]3(O1)C
• InChI: InChI=1S/C24H33N3O3/c1-22-7-5-8-23(2)24(22,30-23)14-17-18(21(28)29-19(17)15-22)16-26-10-12-27(13-11-26)20-6-3-4-9-25-20/h3-4,6,9,17-19H,5,7-8,10-16H2,1-2H3/t17-,18?,19-,22-,23-,24+/m1/s1
• InChIKey: OYYYZYOJEOADLX-PDPHTBTASA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R,7R,9R,13R)-9,13-dimethyl-4-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}-6,14-dioxatetracyclo[7.5.0.0^1,^1^3.0^3,^7]tetradecan-5-one
• IUPAC传统名: (1S,3R,7R,9R,13R)-9,13-dimethyl-4-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}-6,14-dioxatetracyclo[7.5.0.0^1,^1^3.0^3,^7]tetradecan-5-one

登记号

• PubChem SID: 164261639
• PubChem CID: 16401435

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5594264
• LogD (pH = 7.4): 2.468545
• Log P: 3.0280244
• 摩尔折射率: 114.2923 cm^3
• 极化性: 44.904236 Å^3
• 极化表面积: 58.2 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