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

• ChemBase编号: 479068
• 分子式: C17H19NO3
• 平均质量: 285.33766
• 单一同位素质量: 285.13649347
• SMILES: [C@]12([C@@H](c3c(OC1)cccc3)CN(C2)CC#CCC)C(=O)O
• Canonical SMILES: CCC#CCN1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O
• InChI: InChI=1S/C17H19NO3/c1-2-3-6-9-18-10-14-13-7-4-5-8-15(13)21-12-17(14,11-18)16(19)20/h4-5,7-8,14H,2,9-12H2,1H3,(H,19,20)/t14-,17-/m1/s1
• InChIKey: QINPWKIFXCFFSU-RHSMWYFYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.201819
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.11037155
• LogD (pH = 7.4): -0.13035594
• Log P: -0.109753944
• 摩尔折射率: 80.3412 cm^3
• 极化性: 30.743355 Å^3
• 极化表面积: 49.77 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: 4
• 质子供体: 1
• Log P: 3.35
• LOG S: -6.21
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4