(2R,6R)-4-{2-[(2-methoxyethyl)(methyl)amino]acetyl}-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase编号: 439128
• 分子式: C18H24N2O5
• 平均质量: 348.39356
• 单一同位素质量: 348.16852188
• SMILES: [C@@]12([C@H](CN(C1)C(=O)CN(CCOC)C)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: COCCN(CC(=O)N1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O)C
• InChI: InChI=1S/C18H24N2O5/c1-19(7-8-24-2)10-16(21)20-9-14-13-5-3-4-6-15(13)25-12-18(14,11-20)17(22)23/h3-6,14H,7-12H2,1-2H3,(H,22,23)/t14-,18-/m1/s1
• InChIKey: YLONPKZLMGYPNQ-RDTXWAMCSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-{2-[(2-methoxyethyl)(methyl)amino]acetyl}-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-[(2-methoxyethyl)(methyl)amino]acetyl}-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• 别名: (3aR*,9bR*)-2-[N-(2-methoxyethyl)-N-methylglycyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7305632
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.4921198
• LogD (pH = 7.4): -2.8025117
• Log P: -2.5003269
• 摩尔折射率: 91.4029 cm^3
• 极化性: 35.633305 Å^3
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.58
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 6