(2R,6R)-4-[4-(morpholin-4-yl)butanoyl]-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase编号: 819897
• 分子式: C20H26N2O5
• 平均质量: 374.43084
• 单一同位素质量: 374.18417194
• SMILES: [C@@]12([C@H](CN(C1)C(=O)CCCN1CCOCC1)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O)CCCN1CCOCC1
• InChI: InChI=1S/C20H26N2O5/c23-18(6-3-7-21-8-10-26-11-9-21)22-12-16-15-4-1-2-5-17(15)27-14-20(16,13-22)19(24)25/h1-2,4-5,16H,3,6-14H2,(H,24,25)/t16-,20-/m1/s1
• InChIKey: GTZSNGMKPGWFIU-OXQOHEQNSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-[4-(morpholin-4-yl)butanoyl]-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• IUPAC传统名: (2R,6R)-4-[4-(morpholin-4-yl)butanoyl]-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• 别名: (3aR*,9bR*)-2-(4-morpholin-4-ylbutanoyl)-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.639528
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1478167
• LogD (pH = 7.4): -2.4633064
• Log P: -2.1534328
• 摩尔折射率: 98.8883 cm^3
• 极化性: 38.5822 Å^3
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.49
• LOG S: -3.2
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 5