(1R,5R)-N,N-dimethyl-6-[3-(pyridin-3-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 455437
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: N1(C(=O)N(C)C)C[C@@H]2N(C(=O)CCc3cnccc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C)CCc1cccnc1
• InChI: InChI=1S/C18H26N4O2/c1-20(2)18(24)21-11-15-5-7-16(13-21)22(12-15)17(23)8-6-14-4-3-9-19-10-14/h3-4,9-10,15-16H,5-8,11-13H2,1-2H3/t15-,16+/m0/s1
• InChIKey: REOADBTXMBPFKE-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N,N-dimethyl-6-[3-(pyridin-3-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-N,N-dimethyl-6-[3-(pyridin-3-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-N,N-dimethyl-6-[3-(3-pyridinyl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.14429414
• LogD (pH = 7.4): 0.23488432
• Log P: 0.23620653
• 摩尔折射率: 92.0381 cm^3
• 极化性: 35.47438 Å^3
• 极化表面积: 56.75 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: 0
• Log P: 1.02
• LOG S: -1.18
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 3