(3S,7S)-5-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)-9-oxa-5-azatricyclo[8.4.0.03,7]tetradeca-1(14),10,12-triene-3-carboxylic acid

• ChemBase编号: 633247
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: c1(c(n(c(c1)C)CC)C)C(=O)N1C[C@]2([C@@H](C1)COc1c(C2)cccc1)C(=O)O
• Canonical SMILES: CCn1c(C)cc(c1C)C(=O)N1C[C@@H]2[C@](C1)(Cc1c(OC2)cccc1)C(=O)O
• InChI: InChI=1S/C22H26N2O4/c1-4-24-14(2)9-18(15(24)3)20(25)23-11-17-12-28-19-8-6-5-7-16(19)10-22(17,13-23)21(26)27/h5-9,17H,4,10-13H2,1-3H3,(H,26,27)/t17-,22+/m0/s1
• InChIKey: RTCLIAKKGDSXDY-HTAPYJJXSA-N

名称和登记号

名称

• IUPAC标准名: (3S,7S)-5-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(14),10,12-triene-3-carboxylic acid
• IUPAC传统名: (3S,7S)-5-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(14),10,12-triene-3-carboxylic acid
• 别名: (3aS*,10aS*)-2-[(1-ethyl-2,5-dimethyl-1H-pyrrol-3-yl)carbonyl]-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: 4.109069
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1752259
• LogD (pH = 7.4): -0.5128978
• Log P: 2.580322
• 摩尔折射率: 106.9606 cm^3
• 极化性: 40.2359 Å^3
• 极化表面积: 71.77 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: 4
• 质子供体: 1
• Log P: 2.81
• LOG S: -4.39
• 极化表面积: 71.77 Å^2
• 可自由旋转的化学键: 3