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

• ChemBase编号: 195036
• 分子式: C19H31NO4
• 平均质量: 337.45374
• 单一同位素质量: 337.22530848
• SMILES: [C@@]123[C@@H](O1)[C@@H]1C(C(=O)O[C@@H]1C[C@]2(CCC[C@@H]3C)C)CNC(CO)CC
• Canonical SMILES: CCC(NCC1C(=O)O[C@H]2[C@@H]1[C@@H]1O[C@@]31[C@](C2)(C)CCC[C@@H]3C)CO
• InChI: InChI=1S/C19H31NO4/c1-4-12(10-21)20-9-13-15-14(23-17(13)22)8-18(3)7-5-6-11(2)19(18)16(15)24-19/h11-16,20-21H,4-10H2,1-3H3/t11-,12?,13?,14+,15+,16-,18+,19-/m0/s1
• InChIKey: NYMVCEGUDVJZHD-NZKOZEAPSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S,4R,8R,10R,14S)-5-{[(1-hydroxybutan-2-yl)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-{[(1-hydroxybutan-2-yl)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: 164250946
• PubChem CID: 16398481

理论计算性质

• Acid pKa: 15.120993
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2766219
• LogD (pH = 7.4): -0.23011565
• Log P: 1.9049
• 摩尔折射率: 89.2621 cm^3
• 极化性: 36.4277 Å^3
• 极化表面积: 67.79 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