disodium (5R,6R)-6-[4-(4-butoxyphenyl)-4-carboxylatobutanamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

• ChemBase编号: 182222
• 分子式: C23H28N2Na2O7S
• 平均质量: 522.52216
• 单一同位素质量: 522.14126081
• SMILES: N12[C@@H]([C@@H](C1=O)NC(=O)CCC(C(=O)[O-])c1ccc(cc1)OCCCC)SC(C2C(=O)[O-])(C)C.[Na+].[Na+]
• Canonical SMILES: CCCCOc1ccc(cc1)C(C(=O)[O-])CCC(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C2C(=O)[O-])(C)C.[Na+].[Na+]
• InChI: InChI=1S/C23H30N2O7S.2Na/c1-4-5-12-32-14-8-6-13(7-9-14)15(21(28)29)10-11-16(26)24-17-19(27)25-18(22(30)31)23(2,3)33-20(17)25;;/h6-9,15,17-18,20H,4-5,10-12H2,1-3H3,(H,24,26)(H,28,29)(H,30,31);;/q;2*+1/p-2/t15?,17-,18?,20-;;/m1../s1
• InChIKey: ZOOHVIPLYBCSMI-VPNMMDGFSA-L

名称和登记号

名称

• IUPAC标准名: disodium (5R,6R)-6-[4-(4-butoxyphenyl)-4-carboxylatobutanamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• IUPAC传统名: disodium (5R,6R)-6-[4-(4-butoxyphenyl)-4-carboxylatobutanamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

登记号

• PubChem SID: 164238132
• PubChem CID: 42648516

理论计算性质

• 摩尔折射率: 141.9807 cm^3
• 极化性: 47.25777 Å^3
• 极化表面积: 138.9 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false
• Acid pKa: 3.3917646
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.2304436
• LogD (pH = 7.4): -4.2430983
• Log P: 2.3587875

分子性质

产品相关信息

• 成盐信息: 2 Na+
• 简要说明: Diastereomers
• 分类: Rare Derivatives of Natural Compounds