(1R,3S,4R,8R,10R,14S)-5-({[2-(diethylamino)ethyl]amino}methyl)-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one

• ChemBase编号: 188461
• 分子式: C21H36N2O3
• 平均质量: 364.52214
• 单一同位素质量: 364.27259302
• SMILES: [C@@]123[C@@H](O1)[C@@H]1C(C(=O)O[C@@H]1C[C@]2(CCC[C@@H]3C)C)CNCCN(CC)CC
• Canonical SMILES: CCN(CCNCC1C(=O)O[C@H]2[C@@H]1[C@@H]1O[C@@]31[C@](C2)(C)CCC[C@@H]3C)CC
• InChI: InChI=1S/C21H36N2O3/c1-5-23(6-2)11-10-22-13-15-17-16(25-19(15)24)12-20(4)9-7-8-14(3)21(20)18(17)26-21/h14-18,22H,5-13H2,1-4H3/t14-,15?,16+,17+,18-,20+,21-/m0/s1
• InChIKey: USZGBQNPODHPSE-BMEYKSJCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S,4R,8R,10R,14S)-5-({[2-(diethylamino)ethyl]amino}methyl)-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.0^1,^3.0^4,^8]tetradecan-6-one
• IUPAC传统名: (1R,3S,4R,8R,10R,14S)-5-({[2-(diethylamino)ethyl]amino}methyl)-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.0^1,^3.0^4,^8]tetradecan-6-one

登记号

• PubChem SID: 164244371
• PubChem CID: 16397100

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3982286
• LogD (pH = 7.4): -0.018791083
• Log P: 2.388165
• 摩尔折射率: 101.5433 cm^3
• 极化性: 41.001945 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7
• 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