(2R,6R)-10-methoxy-4-(2-propoxyethyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase编号: 674454
• 分子式: C18H25NO5
• 平均质量: 335.3948
• 单一同位素质量: 335.17327291
• SMILES: [C@]12([C@@H](c3c(OC1)c(OC)ccc3)CN(C2)CCOCCC)C(=O)O
• Canonical SMILES: CCCOCCN1C[C@H]2[C@@](C1)(COc1c2cccc1OC)C(=O)O
• InChI: InChI=1S/C18H25NO5/c1-3-8-23-9-7-19-10-14-13-5-4-6-15(22-2)16(13)24-12-18(14,11-19)17(20)21/h4-6,14H,3,7-12H2,1-2H3,(H,20,21)/t14-,18-/m1/s1
• InChIKey: XQNYFHGYRMQXLV-RDTXWAMCSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-10-methoxy-4-(2-propoxyethyl)-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)-10-methoxy-4-(2-propoxyethyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• 别名: (3aR*,9bR*)-6-methoxy-2-(2-propoxyethyl)-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0216293
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.94658434
• LogD (pH = 7.4): -0.95760834
• Log P: -0.94610924
• 摩尔折射率: 89.4385 cm^3
• 极化性: 35.079556 Å^3
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.48
• LOG S: -5.83
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 7