(2R,6R)-4-[3-(1-methylpiperidin-4-yl)propanoyl]-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase编号: 385607
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: [C@@]12([C@H](CN(C1)C(=O)CCC1CCN(CC1)C)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: CN1CCC(CC1)CCC(=O)N1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O
• InChI: InChI=1S/C21H28N2O4/c1-22-10-8-15(9-11-22)6-7-19(24)23-12-17-16-4-2-3-5-18(16)27-14-21(17,13-23)20(25)26/h2-5,15,17H,6-14H2,1H3,(H,25,26)/t17-,21-/m1/s1
• InChIKey: ZGGNTEQQTRVPFY-DYESRHJHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7378218
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2803911
• LogD (pH = 7.4): -1.2774744
• Log P: -1.2756587
• 摩尔折射率: 101.8328 cm^3
• 极化性: 39.700527 Å^3
• 极化表面积: 70.08 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: 5
• 质子供体: 1
• Log P: 2.57
• LOG S: -4.11
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4