4-[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-N-methylpyridin-2-amine

• ChemBase编号: 696333
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: N1(C(=O)c2cc(ncc2)NC)[C@H]2CN(Cc3c(onc3C)C)C[C@@H](C1)CC2
• Canonical SMILES: CNc1nccc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C
• InChI: InChI=1S/C20H27N5O2/c1-13-18(14(2)27-23-13)12-24-9-15-4-5-17(11-24)25(10-15)20(26)16-6-7-22-19(8-16)21-3/h6-8,15,17H,4-5,9-12H2,1-3H3,(H,21,22)/t15-,17+/m0/s1
• InChIKey: WFJPAWKIPVPXKC-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-N-methylpyridin-2-amine
• IUPAC传统名: 4-[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-N-methylpyridin-2-amine
• 别名: 4-({(1S*,5R*)-3-[(3,5-dimethyl-4-isoxazolyl)methyl]-3,6-diazabicyclo[3.2.2]non-6-yl}carbonyl)-N-methyl-2-pyridinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3088453
• LogD (pH = 7.4): 0.46721098
• Log P: 0.9579572
• 摩尔折射率: 106.9475 cm^3
• 极化性: 39.162846 Å^3
• 极化表面积: 74.5 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: 5
• 质子供体: 1
• Log P: 0.84
• LOG S: -2.61
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 4