2-methoxyethyl (4S)-2-amino-5'-bromo-7,7-dimethyl-2',5-dioxo-1',2',5,6,7,8-hexahydrospiro[chromene-4,3'-indole]-3-carboxylate

• ChemBase编号: 183479
• 分子式: C22H23BrN2O6
• 平均质量: 491.33182
• 单一同位素质量: 490.07394847
• SMILES: [C@@]12(C(=C(OC3=C1C(=O)CC(C3)(C)C)N)C(=O)OCCOC)C(=O)Nc1c2cc(cc1)Br
• Canonical SMILES: COCCOC(=O)C1=C(N)OC2=C([C@@]31C(=O)Nc1c3cc(Br)cc1)C(=O)CC(C2)(C)C
• InChI: InChI=1S/C22H23BrN2O6/c1-21(2)9-14(26)16-15(10-21)31-18(24)17(19(27)30-7-6-29-3)22(16)12-8-11(23)4-5-13(12)25-20(22)28/h4-5,8H,6-7,9-10,24H2,1-3H3,(H,25,28)/t22-/m0/s1
• InChIKey: OSOUIBNSKWDOAI-QFIPXVFZSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxyethyl (4S)-2-amino-5'-bromo-7,7-dimethyl-2',5-dioxo-1',2',5,6,7,8-hexahydrospiro[chromene-4,3'-indole]-3-carboxylate
• IUPAC传统名: 2-methoxyethyl (4S)-2-amino-5'-bromo-7,7-dimethyl-2',5-dioxo-6,8-dihydro-1'H-spiro[chromene-4,3'-indole]-3-carboxylate

登记号

• PubChem SID: 164239389
• PubChem CID: 7909649

理论计算性质

• Acid pKa: 12.731516
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.287651
• LogD (pH = 7.4): 2.28829
• Log P: 2.2883003
• 摩尔折射率: 127.9073 cm^3
• 极化性: 44.607143 Å^3
• 极化表面积: 116.95 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: Derivatives & analogs of Natural Compounds