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

• ChemBase编号: 553384
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)CCCOc1ccc(C(=O)N)cc1)CC1CCC1
• Canonical SMILES: NC(=O)c1ccc(cc1)OCCCN1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C22H33N3O2/c23-22(26)19-6-9-21(10-7-19)27-12-2-11-24-13-18-5-8-20(16-24)25(15-18)14-17-3-1-4-17/h6-7,9-10,17-18,20H,1-5,8,11-16H2,(H2,23,26)/t18-,20+/m0/s1
• InChIKey: ZHOBTZWLAGUMFC-AZUAARDMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.6191845
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.141896
• LogD (pH = 7.4): 0.15986285
• Log P: 2.3871708
• 摩尔折射率: 108.8986 cm^3
• 极化性: 42.3271 Å^3
• 极化表面积: 58.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.47
• 极化表面积: 58.8 Å^2
• 可自由旋转的化学键: 8