(2R,6R)-4-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase编号: 760382
• 分子式: C17H18ClN3O3
• 平均质量: 347.79612
• 单一同位素质量: 347.10366913
• SMILES: [C@]12([C@@H](c3c(OC1)cccc3)CN(C2)CCn1ncc(c1)Cl)C(=O)O
• Canonical SMILES: Clc1cnn(c1)CCN1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O
• InChI: InChI=1S/C17H18ClN3O3/c18-12-7-19-21(8-12)6-5-20-9-14-13-3-1-2-4-15(13)24-11-17(14,10-20)16(22)23/h1-4,7-8,14H,5-6,9-11H2,(H,22,23)/t14-,17-/m1/s1
• InChIKey: ZXFDOXFOZOPBRS-RHSMWYFYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 2.9675176
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7854052
• LogD (pH = 7.4): -0.8221205
• Log P: -0.78578544
• 摩尔折射率: 100.4564 cm^3
• 极化性: 34.593082 Å^3

Provided by Chembridge

• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 3.06
• LOG S: -6.42