(1R,5R)-3-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 737246
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: c1(C(=O)N2C[C@@H]3N(C[C@H](C2)CC3)Cc2ncccc2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccn1
• InChI: InChI=1S/C21H29N5O/c1-3-10-26-16(2)20(11-23-26)21(27)25-13-17-7-8-19(15-25)24(12-17)14-18-6-4-5-9-22-18/h4-6,9,11,17,19H,3,7-8,10,12-15H2,1-2H3/t17-,19-/m1/s1
• InChIKey: FXGKBQDLXFEWDW-IEBWSBKVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-(5-methyl-1-propylpyrazole-4-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-6-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 1.03
• LOG S: -1.46
• 极化表面积: 54.26 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.36834642
• LogD (pH = 7.4): 1.6636502
• Log P: 1.7834682
• 摩尔折射率: 118.0605 cm^3
• 极化性: 40.676155 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5