(2R,6R)-4-[3-(trimethyl-1H-pyrazol-1-yl)propanoyl]-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase编号: 771599
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: [C@@]12([C@H](CN(C1)C(=O)CCn1nc(c(c1C)C)C)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O)CCn1nc(c(c1C)C)C
• InChI: InChI=1S/C21H25N3O4/c1-13-14(2)22-24(15(13)3)9-8-19(25)23-10-17-16-6-4-5-7-18(16)28-12-21(17,11-23)20(26)27/h4-7,17H,8-12H2,1-3H3,(H,26,27)/t17-,21-/m1/s1
• InChIKey: VHHRTVBGHJJPHG-DYESRHJHSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-[3-(trimethyl-1H-pyrazol-1-yl)propanoyl]-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-[3-(trimethylpyrazol-1-yl)propanoyl]-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-(3,4,5-trimethyl-1H-pyrazol-1-yl)propanoyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8524091
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.26982805
• LogD (pH = 7.4): -1.7804611
• Log P: 0.97386384
• 摩尔折射率: 114.8145 cm^3
• 极化性: 39.567795 Å^3
• 极化表面积: 84.66 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: 5
• 质子供体: 1
• Log P: 3.15
• LOG S: -4.69
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 4