(3S,7S)-5-(1-ethylpiperidine-4-carbonyl)-9-oxa-5-azatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene-3-carboxylic acid

• ChemBase编号: 838433
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: [C@@]12(CN(C(=O)C3CCN(CC3)CC)C[C@H]1COc1c(C2)cccc1)C(=O)O
• Canonical SMILES: CCN1CCC(CC1)C(=O)N1C[C@@H]2[C@](C1)(Cc1c(OC2)cccc1)C(=O)O
• InChI: InChI=1S/C21H28N2O4/c1-2-22-9-7-15(8-10-22)19(24)23-12-17-13-27-18-6-4-3-5-16(18)11-21(17,14-23)20(25)26/h3-6,15,17H,2,7-14H2,1H3,(H,25,26)/t17-,21+/m0/s1
• InChIKey: WYRPWNBPYNLJSF-LAUBAEHRSA-N

名称和登记号

名称

• IUPAC标准名: (3S,7S)-5-(1-ethylpiperidine-4-carbonyl)-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-(1-ethylpiperidine-4-carbonyl)-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-triene-3-carboxylic acid
• 别名: (3aS*,10aS*)-2-[(1-ethylpiperidin-4-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: 3.8340316
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.227164
• LogD (pH = 7.4): -1.2274326
• Log P: -1.2221456
• 摩尔折射率: 102.0615 cm^3
• 极化性: 39.70119 Å^3
• 极化表面积: 70.08 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: 2.78
• LOG S: -4.29
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 3