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

• ChemBase编号: 491331
• 分子式: C20H29N3O
• 平均质量: 327.46376
• 单一同位素质量: 327.23106256
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(C(=O)N)cc1)CC1CCC1
• Canonical SMILES: NC(=O)c1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C20H29N3O/c21-20(24)18-7-4-16(5-8-18)10-22-11-17-6-9-19(14-22)23(13-17)12-15-2-1-3-15/h4-5,7-8,15,17,19H,1-3,6,9-14H2,(H2,21,24)/t17-,19+/m0/s1
• InChIKey: AQBVNUSNKIISPU-PKOBYXMFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.487336
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2848907
• LogD (pH = 7.4): 0.867925
• Log P: 2.4076345
• 摩尔折射率: 98.0936 cm^3
• 极化性: 37.971104 Å^3
• 极化表面积: 49.57 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: 3
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.36
• 极化表面积: 49.57 Å^2
• 可自由旋转的化学键: 5