(1S,5R)-N,N-dimethyl-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

• ChemBase编号: 578618
• 分子式: C15H21N5O2
• 平均质量: 303.35954
• 单一同位素质量: 303.16952494
• SMILES: N1(C(=O)N(C)C)[C@H]2CN(C(=O)c3nccnc3)C[C@@H](C1)CC2
• Canonical SMILES: CN(C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1nccnc1)C
• InChI: InChI=1S/C15H21N5O2/c1-18(2)15(22)20-9-11-3-4-12(20)10-19(8-11)14(21)13-7-16-5-6-17-13/h5-7,11-12H,3-4,8-10H2,1-2H3/t11-,12+/m0/s1
• InChIKey: AHIYRWQYKNCVRD-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-N,N-dimethyl-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• IUPAC传统名: (1S,5R)-N,N-dimethyl-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• 别名: (1S*,5R*)-N,N-dimethyl-3-(2-pyrazinylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0203502
• LogD (pH = 7.4): -1.0203496
• Log P: -1.0203496
• 摩尔折射率: 80.8568 cm^3
• 极化性: 30.73593 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.56
• LOG S: -2.24
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 1