(3S,7S)-5-[2-methyl-6-(propan-2-yl)pyrimidin-4-yl]-9-oxa-5-azatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene-3-carboxylic acid

• ChemBase编号: 842098
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: [C@@]12(CN(c3nc(nc(c3)C(C)C)C)C[C@H]1COc1c(C2)cccc1)C(=O)O
• Canonical SMILES: Cc1nc(cc(n1)C(C)C)N1C[C@@H]2[C@](C1)(Cc1c(OC2)cccc1)C(=O)O
• InChI: InChI=1S/C21H25N3O3/c1-13(2)17-8-19(23-14(3)22-17)24-10-16-11-27-18-7-5-4-6-15(18)9-21(16,12-24)20(25)26/h4-8,13,16H,9-12H2,1-3H3,(H,25,26)/t16-,21+/m0/s1
• InChIKey: BMTOIPDBGRAMGZ-HRAATJIYSA-N

名称和登记号

名称

• IUPAC标准名: (3S,7S)-5-[2-methyl-6-(propan-2-yl)pyrimidin-4-yl]-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-(6-isopropyl-2-methylpyrimidin-4-yl)-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-triene-3-carboxylic acid
• 别名: (3aS*,10aS*)-2-(6-isopropyl-2-methylpyrimidin-4-yl)-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: 3.9659133
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.619191
• LogD (pH = 7.4): 0.9794642
• Log P: 1.6322019
• 摩尔折射率: 103.209 cm^3
• 极化性: 39.108696 Å^3
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.38
• LOG S: -4.37
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 3