(3S,7S)-5-[2-methyl-2-(morpholin-4-yl)propanoyl]-9-oxa-5-azatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene-3-carboxylic acid

• ChemBase编号: 538659
• 分子式: C21H28N2O5
• 平均质量: 388.45742
• 单一同位素质量: 388.19982201
• SMILES: [C@@]12(CN(C(=O)C(N3CCOCC3)(C)C)C[C@H]1COc1c(C2)cccc1)C(=O)O
• Canonical SMILES: O=C(C(N1CCOCC1)(C)C)N1C[C@@H]2[C@](C1)(Cc1c(OC2)cccc1)C(=O)O
• InChI: InChI=1S/C21H28N2O5/c1-20(2,23-7-9-27-10-8-23)18(24)22-12-16-13-28-17-6-4-3-5-15(17)11-21(16,14-22)19(25)26/h3-6,16H,7-14H2,1-2H3,(H,25,26)/t16-,21+/m0/s1
• InChIKey: KVTWILJXWQZOQA-HRAATJIYSA-N

名称和登记号

名称

• IUPAC标准名: (3S,7S)-5-[2-methyl-2-(morpholin-4-yl)propanoyl]-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-triene-3-carboxylic acid
• IUPAC传统名: (3S,7S)-5-[2-methyl-2-(morpholin-4-yl)propanoyl]-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-triene-3-carboxylic acid
• 别名: (3aS*,10aS*)-2-(2-methyl-2-morpholin-4-ylpropanoyl)-2,3,3a,4-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrole-10a(10H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9208088
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8681718
• LogD (pH = 7.4): -1.8162714
• Log P: -0.8364155
• 摩尔折射率: 103.2973 cm^3
• 极化性: 40.41679 Å^3
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.98
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 3