(3S,7S)-5-(2-methoxyacetyl)-9-oxa-5-azatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene-3-carboxylic acid

• ChemBase编号: 341357
• 分子式: C16H19NO5
• 平均质量: 305.32576
• 单一同位素质量: 305.12632271
• SMILES: [C@@]12(CN(C(=O)COC)C[C@H]1COc1c(C2)cccc1)C(=O)O
• Canonical SMILES: COCC(=O)N1C[C@@H]2[C@](C1)(Cc1c(OC2)cccc1)C(=O)O
• InChI: InChI=1S/C16H19NO5/c1-21-9-14(18)17-7-12-8-22-13-5-3-2-4-11(13)6-16(12,10-17)15(19)20/h2-5,12H,6-10H2,1H3,(H,19,20)/t12-,16+/m0/s1
• InChIKey: VIOKZUYRCWCQEE-BLLLJJGKSA-N

名称和登记号

名称

• IUPAC标准名: (3S,7S)-5-(2-methoxyacetyl)-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-methoxyacetyl)-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-triene-3-carboxylic acid
• 别名: (3aS*,10aS*)-2-(methoxyacetyl)-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: 4.037915
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9805803
• LogD (pH = 7.4): -2.644385
• Log P: 0.49253538
• 摩尔折射率: 78.04 cm^3
• 极化性: 30.44255 Å^3
• 极化表面积: 76.07 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: 5
• 质子供体: 1
• Log P: 1.5
• LOG S: -2.71
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 3