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

• ChemBase编号: 661776
• 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)c3c(n[nH]c3)CCC)C1)c1c(OC2)cc(cc1)OC)C(=O)O
• Canonical SMILES: CCCc1n[nH]cc1C(=O)N1C[C@H]2[C@@](C1)(COc1c2ccc(c1)OC)C(=O)O
• InChI: InChI=1S/C20H23N3O5/c1-3-4-16-14(8-21-22-16)18(24)23-9-15-13-6-5-12(27-2)7-17(13)28-11-20(15,10-23)19(25)26/h5-8,15H,3-4,9-11H2,1-2H3,(H,21,22)(H,25,26)/t15-,20-/m1/s1
• InChIKey: VFBVPBTWKPZFJD-FOIQADDNSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-11-methoxy-4-(3-propyl-1H-pyrazole-4-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-(3-propyl-1H-pyrazole-4-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-[(3-propyl-1H-pyrazol-4-yl)carbonyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5876744
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.31158262
• LogD (pH = 7.4): -1.7399479
• Log P: 1.4608642
• 摩尔折射率: 101.5709 cm^3
• 极化性: 38.394337 Å^3
• 极化表面积: 104.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.06
• LOG S: -3.77
• 极化表面积: 104.75 Å^2
• 可自由旋转的化学键: 5