(3S,7S)-5-[2-(3-oxopiperazin-1-yl)acetyl]-9-oxa-5-azatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene-3-carboxylic acid

• ChemBase编号: 532975
• 分子式: C19H23N3O5
• 平均质量: 373.40302
• 单一同位素质量: 373.16377085
• SMILES: [C@@]12(CN(C(=O)CN3CC(=O)NCC3)C[C@H]1COc1c(C2)cccc1)C(=O)O
• Canonical SMILES: O=C1NCCN(C1)CC(=O)N1C[C@@H]2[C@](C1)(Cc1c(OC2)cccc1)C(=O)O
• InChI: InChI=1S/C19H23N3O5/c23-16-9-21(6-5-20-16)10-17(24)22-8-14-11-27-15-4-2-1-3-13(15)7-19(14,12-22)18(25)26/h1-4,14H,5-12H2,(H,20,23)(H,25,26)/t14-,19+/m0/s1
• InChIKey: VRUSBEYXPIZCJE-IFXJQAMLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,7S)-5-[2-(3-oxopiperazin-1-yl)acetyl]-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-[2-(3-oxopiperazin-1-yl)acetyl]-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-oxopiperazin-1-yl)acetyl]-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: 3.7836993
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.3341608
• LogD (pH = 7.4): -3.8579822
• Log P: -2.0355833
• 摩尔折射率: 95.8501 cm^3
• 极化性: 37.294502 Å^3
• 极化表面积: 99.18 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: 6
• 质子供体: 2
• Log P: 0.25
• LOG S: -3.45
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 3