(1R,5R)-6-(2-{[(4-chlorophenyl)methyl]carbamoyl}ethyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 490264
• 分子式: C20H29ClN4O2
• 平均质量: 392.92286
• 单一同位素质量: 392.19790387
• SMILES: N1(C(=O)N(C)C)C[C@@H]2N(C[C@H](C1)CC2)CCC(=O)NCc1ccc(Cl)cc1
• Canonical SMILES: O=C(NCc1ccc(cc1)Cl)CCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C
• InChI: InChI=1S/C20H29ClN4O2/c1-23(2)20(27)25-13-16-5-8-18(14-25)24(12-16)10-9-19(26)22-11-15-3-6-17(21)7-4-15/h3-4,6-7,16,18H,5,8-14H2,1-2H3,(H,22,26)/t16-,18-/m1/s1
• InChIKey: FRAIGRZXRVEBAS-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(2-{[(4-chlorophenyl)methyl]carbamoyl}ethyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-6-(2-{[(4-chlorophenyl)methyl]carbamoyl}ethyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-6-{3-[(4-chlorobenzyl)amino]-3-oxopropyl}-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.814593
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5548751
• LogD (pH = 7.4): 0.17340489
• Log P: 1.4083234
• 摩尔折射率: 107.5212 cm^3
• 极化性: 41.60807 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.31
• LOG S: -4.04
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 5