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

• ChemBase编号: 837995
• 分子式: C15H18N2O4
• 平均质量: 290.31442
• 单一同位素质量: 290.12665707
• SMILES: [C@@]12([C@H](CN(C(=O)N(C)C)C1)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O)N(C)C
• InChI: InChI=1S/C15H18N2O4/c1-16(2)14(20)17-7-11-10-5-3-4-6-12(10)21-9-15(11,8-17)13(18)19/h3-6,11H,7-9H2,1-2H3,(H,18,19)/t11-,15-/m1/s1
• InChIKey: MZPDGRTVUYKCBX-IAQYHMDHSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-(dimethylcarbamoyl)-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-(dimethylcarbamoyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• 别名: (3aR*,9bR*)-2-[(dimethylamino)carbonyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0556273
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0059106
• LogD (pH = 7.4): -2.6760557
• Log P: 0.4502456
• 摩尔折射率: 75.4005 cm^3
• 极化性: 29.03571 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.0
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 1