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

• ChemBase编号: 431948
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: [C@]12([C@@H](c3c(OC1)cccc3)CN(C2)CC(CN1CCOCC1)(C)C)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12COc3c([C@H]2CN(C1)CC(CN1CCOCC1)(C)C)cccc3
• InChI: InChI=1S/C21H30N2O4/c1-20(2,12-22-7-9-26-10-8-22)13-23-11-17-16-5-3-4-6-18(16)27-15-21(17,14-23)19(24)25/h3-6,17H,7-15H2,1-2H3,(H,24,25)/t17-,21-/m1/s1
• InChIKey: PVLLJFTUZCFFHI-DYESRHJHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2574863
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4547457
• LogD (pH = 7.4): -0.8094681
• Log P: -0.7974423
• 摩尔折射率: 103.3775 cm^3
• 极化性: 40.7012 Å^3
• 极化表面积: 62.24 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: 2.53
• LOG S: -6.16
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 5