(1S,5R)-N-(3-chlorophenyl)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

• ChemBase编号: 508411
• 分子式: C19H24ClN3O2
• 平均质量: 361.86576
• 单一同位素质量: 361.1557047
• SMILES: N1(C(=O)C2CCC2)C[C@@H]2N(C(=O)Nc3cc(Cl)ccc3)C[C@H](C1)CC2
• Canonical SMILES: Clc1cccc(c1)NC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C1CCC1
• InChI: InChI=1S/C19H24ClN3O2/c20-15-5-2-6-16(9-15)21-19(25)23-11-13-7-8-17(23)12-22(10-13)18(24)14-3-1-4-14/h2,5-6,9,13-14,17H,1,3-4,7-8,10-12H2,(H,21,25)/t13-,17+/m0/s1
• InChIKey: YFWKILJQFMGKHE-SUMWQHHRSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-N-(3-chlorophenyl)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• IUPAC传统名: (1S,5R)-N-(3-chlorophenyl)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• 别名: (1S*,5R*)-N-(3-chlorophenyl)-3-(cyclobutylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.066141
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.797271
• LogD (pH = 7.4): 2.7972715
• Log P: 2.7972724
• 摩尔折射率: 98.3388 cm^3
• 极化性: 37.51527 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.37
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2