2,5-dichloro-N-{2-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl}benzamide

• ChemBase编号: 568153
• 分子式: C17H21Cl2N3O2
• 平均质量: 370.27354
• 单一同位素质量: 369.10108229
• SMILES: N1(C(=O)CNC(=O)c2c(ccc(c2)Cl)Cl)C[C@@H]2N(C[C@H](C1)CC2)C
• Canonical SMILES: Clc1ccc(c(c1)C(=O)NCC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)C)Cl
• InChI: InChI=1S/C17H21Cl2N3O2/c1-21-8-11-2-4-13(21)10-22(9-11)16(23)7-20-17(24)14-6-12(18)3-5-15(14)19/h3,5-6,11,13H,2,4,7-10H2,1H3,(H,20,24)/t11-,13-/m1/s1
• InChIKey: HBTUOYFCKSQSTM-DGCLKSJQSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dichloro-N-{2-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl}benzamide
• IUPAC传统名: 2,5-dichloro-N-{2-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl}benzamide
• 别名: 2,5-dichloro-N-{2-[(1R*,5R*)-6-methyl-3,6-diazabicyclo[3.2.2]non-3-yl]-2-oxoethyl}benzamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.153771
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0811331
• LogD (pH = 7.4): 0.6707269
• Log P: 1.7912501
• 摩尔折射率: 95.2144 cm^3
• 极化性: 36.67206 Å^3
• 极化表面积: 52.65 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: 2.15
• LOG S: -3.74
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3