2-(2-chloro-4-{[(1S,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}phenoxy)acetamide

• ChemBase编号: 605426
• 分子式: C21H30ClN3O2
• 平均质量: 391.9348
• 单一同位素质量: 391.2026549
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1cc(c(OCC(=O)N)cc1)Cl)CC1CCC1
• Canonical SMILES: NC(=O)COc1ccc(cc1Cl)CN1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C21H30ClN3O2/c22-19-8-16(5-7-20(19)27-14-21(23)26)9-24-10-17-4-6-18(13-24)25(12-17)11-15-2-1-3-15/h5,7-8,15,17-18H,1-4,6,9-14H2,(H2,23,26)/t17-,18+/m0/s1
• InChIKey: PZUNXVPACHYIOJ-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-4-{[(1S,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}phenoxy)acetamide
• IUPAC传统名: 2-(2-chloro-4-{[(1S,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}phenoxy)acetamide
• 别名: 2-(2-chloro-4-{[(1S*,5R*)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]methyl}phenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 14.392444
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9167514
• LogD (pH = 7.4): 1.1622474
• Log P: 2.6744084
• 摩尔折射率: 108.19 cm^3
• 极化性: 42.58565 Å^3
• 极化表面积: 58.8 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: 4
• 质子供体: 1
• Log P: 2.64
• LOG S: -4.31
• 极化表面积: 58.8 Å^2
• 可自由旋转的化学键: 7