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

• ChemBase编号: 550240
• 分子式: C20H26N2O5
• 平均质量: 374.43084
• 单一同位素质量: 374.18417194
• SMILES: [C@@]12(CN(C(=O)CCN3CCOCC3)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)CCN1CCOCC1
• InChI: InChI=1S/C20H26N2O5/c23-18(5-6-21-7-9-26-10-8-21)22-12-16-13-27-17-4-2-1-3-15(17)11-20(16,14-22)19(24)25/h1-4,16H,5-14H2,(H,24,25)/t16-,20+/m0/s1
• InChIKey: BJMAMVVIXPAGNQ-OXJNMPFZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,7S)-5-[3-(morpholin-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-(morpholin-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-morpholin-4-ylpropanoyl)-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: 3.7897317
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.0757217
• LogD (pH = 7.4): -2.4211648
• Log P: -2.0849433
• 摩尔折射率: 98.7895 cm^3
• 极化性: 38.582855 Å^3
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.42
• LOG S: -3.14
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 4