2-(2-{[(1S,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}phenoxy)acetic acid

• ChemBase编号: 382668
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: N1([C@H]2CN(Cc3c(OCC(=O)O)cccc3)C[C@@H](C1)CC2)CC1CC1
• Canonical SMILES: OC(=O)COc1ccccc1CN1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C20H28N2O3/c23-20(24)14-25-19-4-2-1-3-17(19)12-21-9-16-7-8-18(13-21)22(11-16)10-15-5-6-15/h1-4,15-16,18H,5-14H2,(H,23,24)/t16-,18+/m0/s1
• InChIKey: SWOWRJNQTGSCGY-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[(1S,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}phenoxy)acetic acid
• IUPAC传统名: 2-{[(1S,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}phenoxyacetic acid
• 别名: (2-{[(1S*,5R*)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]methyl}phenoxy)acetic acid

理论计算性质

JChem

• Acid pKa: 3.2619884
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2278802
• LogD (pH = 7.4): -0.3420638
• Log P: -0.32927683
• 摩尔折射率: 96.962 cm^3
• 极化性: 38.159233 Å^3
• 极化表面积: 53.01 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: 5
• 质子供体: 1
• Log P: 2.11
• LOG S: -5.58
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7