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

• ChemBase编号: 188062
• 分子式: C19H32N2O3
• 平均质量: 336.46898
• 单一同位素质量: 336.24129289
• SMILES: [C@@]123[C@@H](O1)[C@@H]1C(C(=O)O[C@@H]1C[C@]2(CCC[C@@H]3C)C)CNCCN(C)C
• Canonical SMILES: CN(CCNCC1C(=O)O[C@H]2[C@@H]1[C@@H]1O[C@@]31[C@](C2)(C)CCC[C@@H]3C)C
• InChI: InChI=1S/C19H32N2O3/c1-12-6-5-7-18(2)10-14-15(16-19(12,18)24-16)13(17(22)23-14)11-20-8-9-21(3)4/h12-16,20H,5-11H2,1-4H3/t12-,13?,14+,15+,16-,18+,19-/m0/s1
• InChIKey: GGYOTCZVVQRMSK-RWKTXVOJSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S,4R,8R,10R,14S)-5-({[2-(dimethylamino)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-(dimethylamino)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: 164243972
• PubChem CID: 16396954

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6559927
• LogD (pH = 7.4): -0.5409289
• Log P: 1.6745491
• 摩尔折射率: 92.0461 cm^3
• 极化性: 37.321224 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5
• 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