(1R,5R)-N,N-dimethyl-6-{2-[methyl(pyridin-4-ylmethyl)amino]acetyl}-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 499842
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: N1(C(=O)N(C)C)C[C@@H]2N(C(=O)CN(Cc3ccncc3)C)C[C@H](C1)CC2
• Canonical SMILES: CN(CC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C)Cc1ccncc1
• InChI: InChI=1S/C19H29N5O2/c1-21(2)19(26)23-11-16-4-5-17(13-23)24(12-16)18(25)14-22(3)10-15-6-8-20-9-7-15/h6-9,16-17H,4-5,10-14H2,1-3H3/t16-,17+/m0/s1
• InChIKey: KQSRCVNMKWJNKP-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N,N-dimethyl-6-{2-[methyl(pyridin-4-ylmethyl)amino]acetyl}-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-N,N-dimethyl-6-{2-[methyl(pyridin-4-ylmethyl)amino]acetyl}-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-N,N-dimethyl-6-[N-methyl-N-(4-pyridinylmethyl)glycyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7977866
• LogD (pH = 7.4): -0.5355896
• Log P: -0.42673036
• 摩尔折射率: 100.7568 cm^3
• 极化性: 38.838974 Å^3
• 极化表面积: 59.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.87
• LOG S: -1.26
• 极化表面积: 59.99 Å^2
• 可自由旋转的化学键: 4