(1R,5R)-6-(cyclobutylmethyl)-N-phenyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 594449
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: N1(C(=O)Nc2ccccc2)C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1)Nc1ccccc1
• InChI: InChI=1S/C19H27N3O/c23-19(20-17-7-2-1-3-8-17)22-13-16-9-10-18(14-22)21(12-16)11-15-5-4-6-15/h1-3,7-8,15-16,18H,4-6,9-14H2,(H,20,23)/t16-,18-/m1/s1
• InChIKey: ZRWXKQUBYBAZAQ-SJLPKXTDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.413318
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.39021015
• LogD (pH = 7.4): 0.9701374
• Log P: 2.9671144
• 摩尔折射率: 93.8056 cm^3
• 极化性: 35.94432 Å^3
• 极化表面积: 35.58 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: 2
• 质子供体: 1
• Log P: 3.07
• LOG S: -4.11
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3