N,N-dimethyl-2-[(1S,5R)-6-[3-(prop-2-en-1-yloxy)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide

• ChemBase编号: 320493
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: N1(C(=O)c2cc(OCC=C)ccc2)[C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: C=CCOc1cccc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)CC(=O)N(C)C
• InChI: InChI=1S/C21H29N3O3/c1-4-10-27-19-7-5-6-17(11-19)21(26)24-13-16-8-9-18(24)14-23(12-16)15-20(25)22(2)3/h4-7,11,16,18H,1,8-10,12-15H2,2-3H3/t16-,18+/m0/s1
• InChIKey: BTQADJPYHFLMOO-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[(1S,5R)-6-[3-(prop-2-en-1-yloxy)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• IUPAC传统名: N,N-dimethyl-2-[(1S,5R)-6-[3-(prop-2-en-1-yloxy)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• 别名: 2-{(1S*,5R*)-6-[3-(allyloxy)benzoyl]-3,6-diazabicyclo[3.2.2]non-3-yl}-N,N-dimethylacetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.25811663
• LogD (pH = 7.4): 1.1922541
• Log P: 1.3804153
• 摩尔折射率: 106.1274 cm^3
• 极化性: 40.6554 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.86
• LOG S: -3.5
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6