2-(4-{[(1S,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}phenoxy)acetic acid

• ChemBase编号: 772301
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(OCC(=O)O)cc1)CC1CC1
• Canonical SMILES: OC(=O)COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C20H28N2O3/c23-20(24)14-25-19-7-4-15(5-8-19)9-21-10-17-3-6-18(13-21)22(12-17)11-16-1-2-16/h4-5,7-8,16-18H,1-3,6,9-14H2,(H,23,24)/t17-,18+/m0/s1
• InChIKey: KFXDYROZUVJHLB-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[(1S,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}phenoxy)acetic acid
• IUPAC传统名: 4-{[(1S,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}phenoxyacetic acid
• 别名: (4-{[(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: 3.1085644
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.83478963
• LogD (pH = 7.4): -0.3203179
• Log P: -0.33362314
• 摩尔折射率: 96.962 cm^3
• 极化性: 38.158993 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