2-(2-{[(4aR,8aR)-7-acetyl-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]methyl}phenoxy)acetic acid

• ChemBase编号: 762944
• 分子式: C19H26N2O5
• 平均质量: 362.42014
• 单一同位素质量: 362.18417194
• SMILES: [C@H]12[C@](CCN(C1)C(=O)C)(CCN(C2)Cc1c(OCC(=O)O)cccc1)O
• Canonical SMILES: OC(=O)COc1ccccc1CN1CC[C@@]2([C@H](C1)CN(CC2)C(=O)C)O
• InChI: InChI=1S/C19H26N2O5/c1-14(22)21-9-7-19(25)6-8-20(11-16(19)12-21)10-15-4-2-3-5-17(15)26-13-18(23)24/h2-5,16,25H,6-13H2,1H3,(H,23,24)/t16-,19-/m1/s1
• InChIKey: CDWCGOACMDJLKT-VQIMIIECSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[(4aR,8aR)-7-acetyl-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]methyl}phenoxy)acetic acid
• IUPAC传统名: 2-{[(4aR,8aR)-7-acetyl-4a-hydroxy-hexahydro-1H-2,7-naphthyridin-2-yl]methyl}phenoxyacetic acid
• 别名: (2-{[(4aR*,8aR*)-7-acetyl-4a-hydroxyoctahydro-2,7-naphthyridin-2(1H)-yl]methyl}phenoxy)acetic acid

理论计算性质

JChem

• Acid pKa: 3.4891472
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.125202
• LogD (pH = 7.4): -3.182759
• Log P: -3.1246617
• 摩尔折射率: 95.6411 cm^3
• 极化性: 37.394337 Å^3
• 极化表面积: 90.31 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: 2
• Log P: -0.27
• LOG S: -2.92
• 极化表面积: 90.31 Å^2
• 可自由旋转的化学键: 5