2-[(1S,5R)-6-[2-(3-chlorophenoxy)acetyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide

• ChemBase编号: 377191
• 分子式: C19H26ClN3O3
• 平均质量: 379.88104
• 单一同位素质量: 379.16626939
• SMILES: N1(C(=O)COc2cc(Cl)ccc2)[C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: Clc1cccc(c1)OCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)CC(=O)N(C)C
• InChI: InChI=1S/C19H26ClN3O3/c1-21(2)18(24)12-22-9-14-6-7-16(11-22)23(10-14)19(25)13-26-17-5-3-4-15(20)8-17/h3-5,8,14,16H,6-7,9-13H2,1-2H3/t14-,16+/m0/s1
• InChIKey: XSESIRJQRFAWHN-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-6-[2-(3-chlorophenoxy)acetyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(1S,5R)-6-[2-(3-chlorophenoxy)acetyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• 别名: 2-{(1S*,5R*)-6-[(3-chlorophenoxy)acetyl]-3,6-diazabicyclo[3.2.2]non-3-yl}-N,N-dimethylacetamide

理论计算性质

JChem

• Acid pKa: 16.540632
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.61379474
• LogD (pH = 7.4): 0.86695194
• Log P: 1.0736107
• 摩尔折射率: 100.5979 cm^3
• 极化性: 39.33121 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 1.94
• LOG S: -3.63
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5