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

• ChemBase编号: 686571
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: N1(C(=O)CCc2ccccc2)[C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N(C)C)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)CCc1ccccc1
• InChI: InChI=1S/C20H29N3O2/c1-21(2)20(25)15-22-12-17-8-10-18(14-22)23(13-17)19(24)11-9-16-6-4-3-5-7-16/h3-7,17-18H,8-15H2,1-2H3/t17-,18+/m0/s1
• InChIKey: ZTPGHFHJPRHVFI-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[(1S,5R)-6-(3-phenylpropanoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• IUPAC传统名: N,N-dimethyl-2-[(1S,5R)-6-(3-phenylpropanoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• 别名: N,N-dimethyl-2-[(1S*,5R*)-6-(3-phenylpropanoyl)-3,6-diazabicyclo[3.2.2]non-3-yl]acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5774089
• LogD (pH = 7.4): 0.97283465
• Log P: 1.2315708
• 摩尔折射率: 99.1539 cm^3
• 极化性: 38.59488 Å^3
• 极化表面积: 43.86 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: 0
• Log P: 1.99
• LOG S: -3.4
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5