(1S,5R)-6-(pyridazine-3-carbonyl)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 344594
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: N1(C(=O)c2nnccc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1)c1cccnn1
• InChI: InChI=1S/C18H21N5O/c24-18(17-5-3-9-20-21-17)23-11-14-6-7-16(23)13-22(10-14)12-15-4-1-2-8-19-15/h1-5,8-9,14,16H,6-7,10-13H2/t14-,16+/m0/s1
• InChIKey: YUJCJBRJSQWXPF-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(pyridazine-3-carbonyl)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(pyridazine-3-carbonyl)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(3-pyridazinylcarbonyl)-3-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 极化性: 34.881126 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.85643584
• LogD (pH = 7.4): 0.36707696
• Log P: 0.4651245
• 摩尔折射率: 92.0692 cm^3

Provided by Chembridge

• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 0
• Log P: -0.91
• LOG S: -0.79