(1S,5S)-N-[2-chloro-5-(pyrrolidine-1-carbonyl)phenyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 453060
• 分子式: C19H25ClN4O2
• 平均质量: 376.8804
• 单一同位素质量: 376.16660374
• SMILES: C(=O)(N1C[C@@H]2CN[C@H](C1)CC2)Nc1cc(C(=O)N2CCCC2)ccc1Cl
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)CN2)Nc1cc(ccc1Cl)C(=O)N1CCCC1
• InChI: InChI=1S/C19H25ClN4O2/c20-16-6-4-14(18(25)23-7-1-2-8-23)9-17(16)22-19(26)24-11-13-3-5-15(12-24)21-10-13/h4,6,9,13,15,21H,1-3,5,7-8,10-12H2,(H,22,26)/t13-,15-/m0/s1
• InChIKey: PVVXMHQLTFJMNU-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5S)-N-[2-chloro-5-(pyrrolidine-1-carbonyl)phenyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1S,5S)-N-[2-chloro-5-(pyrrolidine-1-carbonyl)phenyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1S*,5S*)-N-[2-chloro-5-(pyrrolidin-1-ylcarbonyl)phenyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.906619
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.5180866
• LogD (pH = 7.4): -0.4922162
• Log P: 1.6667552
• 摩尔折射率: 103.1855 cm^3
• 极化性: 38.848297 Å^3
• 极化表面积: 64.68 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: 3
• 质子供体: 2
• Log P: 0.89
• LOG S: -2.71
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 2