(2R,6R)-10-methoxy-4-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase编号: 412037
• 分子式: C20H23N3O5
• 平均质量: 385.41372
• 单一同位素质量: 385.16377085
• SMILES: [C@@]12([C@H](CN(C(=O)c3cc(n[nH]3)C(C)C)C1)c1c(OC2)c(OC)ccc1)C(=O)O
• Canonical SMILES: COc1cccc2c1OC[C@]1([C@@H]2CN(C1)C(=O)c1[nH]nc(c1)C(C)C)C(=O)O
• InChI: InChI=1S/C20H23N3O5/c1-11(2)14-7-15(22-21-14)18(24)23-8-13-12-5-4-6-16(27-3)17(12)28-10-20(13,9-23)19(25)26/h4-7,11,13H,8-10H2,1-3H3,(H,21,22)(H,25,26)/t13-,20-/m1/s1
• InChIKey: RHEMYECMHZDJDK-ZUOKHONESA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-10-methoxy-4-[3-(propan-2-yl)-1H-pyrazole-5-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)-4-(5-isopropyl-2H-pyrazole-3-carbonyl)-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*)-2-[(3-isopropyl-1H-pyrazol-5-yl)carbonyl]-6-methoxy-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4828193
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.39155957
• LogD (pH = 7.4): -1.7549846
• Log P: 1.4701732
• 摩尔折射率: 101.4219 cm^3
• 极化性: 38.396877 Å^3
• 极化表面积: 104.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.28
• LOG S: -3.1
• 极化表面积: 104.75 Å^2
• 可自由旋转的化学键: 4