(2R,6R)-4-(2-amino-2-methylpropanoyl)-10-methoxy-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase编号: 389932
• 分子式: C17H22N2O5
• 平均质量: 334.36698
• 单一同位素质量: 334.15287181
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C(N)(C)C)c1c(OC2)c(OC)ccc1)C(=O)O
• Canonical SMILES: COc1cccc2c1OC[C@]1([C@@H]2CN(C1)C(=O)C(N)(C)C)C(=O)O
• InChI: InChI=1S/C17H22N2O5/c1-16(2,18)14(20)19-7-11-10-5-4-6-12(23-3)13(10)24-9-17(11,8-19)15(21)22/h4-6,11H,7-9,18H2,1-3H3,(H,21,22)/t11-,17-/m1/s1
• InChIKey: SJFNSOFUVWWNAI-PIGZYNQJSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-(2-amino-2-methylpropanoyl)-10-methoxy-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• IUPAC传统名: (2R,6R)-4-(2-amino-2-methylpropanoyl)-10-methoxy-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• 别名: (3aR*,9bR*)-6-methoxy-2-(2-methylalanyl)-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6633406
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.0110812
• LogD (pH = 7.4): -2.0288246
• Log P: -2.0081773
• 摩尔折射率: 85.9605 cm^3
• 极化性: 33.787136 Å^3
• 极化表面积: 102.09 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: 2
• Log P: 1.29
• LOG S: -2.74
• 极化表面积: 102.09 Å^2
• 可自由旋转的化学键: 3