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

• ChemBase编号: 475345
• 分子式: C19H25N3O5
• 平均质量: 375.4189
• 单一同位素质量: 375.17942092
• SMILES: [C@@]12([C@H](CN(C(=O)N3CCN(CC3)C)C1)c1c(OC2)cc(cc1)OC)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)OC[C@]1([C@@H]2CN(C1)C(=O)N1CCN(CC1)C)C(=O)O
• InChI: InChI=1S/C19H25N3O5/c1-20-5-7-21(8-6-20)18(25)22-10-15-14-4-3-13(26-2)9-16(14)27-12-19(15,11-22)17(23)24/h3-4,9,15H,5-8,10-12H2,1-2H3,(H,23,24)/t15-,19-/m1/s1
• InChIKey: JTQPDGBWDJKNDR-DNVCBOLYSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-11-methoxy-4-(4-methylpiperazine-1-carbonyl)-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)-11-methoxy-4-(4-methylpiperazine-1-carbonyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• 别名: (3aR*,9bR*)-7-methoxy-2-[(4-methylpiperazin-1-yl)carbonyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5677202
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.512862
• LogD (pH = 7.4): -2.967404
• Log P: -2.5120273
• 摩尔折射率: 97.9138 cm^3
• 极化性: 37.887638 Å^3
• 极化表面积: 82.55 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.66
• LOG S: -3.35
• 极化表面积: 82.55 Å^2
• 可自由旋转的化学键: 2