(3S,7S)-5-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-9-oxa-5-azatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene-3-carboxylic acid

• ChemBase编号: 548093
• 分子式: C19H21N3O4S
• 平均质量: 387.45274
• 单一同位素质量: 387.12527717
• SMILES: [C@@]12(CN(C(=O)CCc3nc(sc3)N)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)CCc1csc(n1)N
• InChI: InChI=1S/C19H21N3O4S/c20-18-21-14(10-27-18)5-6-16(23)22-8-13-9-26-15-4-2-1-3-12(15)7-19(13,11-22)17(24)25/h1-4,10,13H,5-9,11H2,(H2,20,21)(H,24,25)/t13-,19+/m0/s1
• InChIKey: ABJTZOWXRVDQTE-ORAYPTAESA-N

名称和登记号

名称

• IUPAC标准名: (3S,7S)-5-[3-(2-amino-1,3-thiazol-4-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-(2-amino-1,3-thiazol-4-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-(2-amino-1,3-thiazol-4-yl)propanoyl]-2,3,3a,4-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrole-10a(10H)-carboxylic acid

理论计算性质

Provided by Chembridge

• Log P: 2.04
• LOG S: -3.77
• 极化表面积: 105.75 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 2

JChem

• 摩尔折射率: 99.8678 cm^3
• 极化性: 38.270737 Å^3
• 极化表面积: 105.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 3.7962701
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.019039378
• LogD (pH = 7.4): -1.5821402
• Log P: 0.2673688