(3S,7S)-5-[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]-9-oxa-5-azatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene-3-carboxylic acid

• ChemBase编号: 473921
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: [C@@]12(CN(C(=O)CCn3nc(cc3)C)C[C@H]1COc1c(C2)cccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@@H]2[C@](C1)(Cc1c(OC2)cccc1)C(=O)O)CCn1ccc(n1)C
• InChI: InChI=1S/C20H23N3O4/c1-14-6-8-23(21-14)9-7-18(24)22-11-16-12-27-17-5-3-2-4-15(17)10-20(16,13-22)19(25)26/h2-6,8,16H,7,9-13H2,1H3,(H,25,26)/t16-,20+/m0/s1
• InChIKey: UTTJOWQJXBDSIW-OXJNMPFZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,7S)-5-[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-triene-3-carboxylic acid
• IUPAC传统名: (3S,7S)-5-[3-(3-methylpyrazol-1-yl)propanoyl]-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-triene-3-carboxylic acid
• 别名: (3aS*,10aS*)-2-[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]-2,3,3a,4-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrole-10a(10H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9249496
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5121792
• LogD (pH = 7.4): -2.098236
• Log P: 0.81644213
• 摩尔折射率: 109.2798 cm^3
• 极化性: 37.886272 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: 2.37
• LOG S: -3.92
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 4