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

• ChemBase编号: 646076
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: N1(C(=O)C2CCC2)C[C@@H]2N(C(=O)Nc3cc(OC)ccc3)C[C@H](C1)CC2
• Canonical SMILES: COc1cccc(c1)NC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C1CCC1
• InChI: InChI=1S/C20H27N3O3/c1-26-18-7-3-6-16(10-18)21-20(25)23-12-14-8-9-17(23)13-22(11-14)19(24)15-4-2-5-15/h3,6-7,10,14-15,17H,2,4-5,8-9,11-13H2,1H3,(H,21,25)/t14-,17+/m0/s1
• InChIKey: UVJSMAZHLOFAMQ-WMLDXEAASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.975567
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0355551
• LogD (pH = 7.4): 2.0355554
• Log P: 2.0355566
• 摩尔折射率: 99.9972 cm^3
• 极化性: 38.154102 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.82
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3