1-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]cyclopropane-1-carboxamide

• ChemBase编号: 433394
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: C1(C(=O)N2[C@H]3CN(C(=O)c4ccccc4)C[C@@H](C2)CC3)(CC1)C(=O)N
• Canonical SMILES: O=C(c1ccccc1)N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)C1(CC1)C(=O)N
• InChI: InChI=1S/C19H23N3O3/c20-17(24)19(8-9-19)18(25)22-11-13-6-7-15(22)12-21(10-13)16(23)14-4-2-1-3-5-14/h1-5,13,15H,6-12H2,(H2,20,24)/t13-,15+/m0/s1
• InChIKey: OOIRCLPBNDUYAC-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]cyclopropane-1-carboxamide
• 别名: 1-{[(1S*,5R*)-3-benzoyl-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}cyclopropanecarboxamide

理论计算性质

JChem

• 摩尔折射率: 92.5121 cm^3
• 极化性: 35.518375 Å^3
• 极化表面积: 83.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 15.676062
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6358986
• LogD (pH = 7.4): 0.6358988
• Log P: 0.6358988

Provided by Chembridge

• 极化表面积: 83.71 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: -0.93
• LOG S: -2.21