(1R,5R)-N-(3-cyanophenyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 381923
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: N1(C(=O)Nc2cc(C#N)ccc2)C[C@@H]2N(C[C@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: N#Cc1cccc(c1)NC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccn1
• InChI: InChI=1S/C21H23N5O/c22-11-16-4-3-6-18(10-16)24-21(27)26-13-17-7-8-20(15-26)25(12-17)14-19-5-1-2-9-23-19/h1-6,9-10,17,20H,7-8,12-15H2,(H,24,27)/t17-,20-/m1/s1
• InChIKey: OWTFGLQAXNCHSM-YLJYHZDGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N-(3-cyanophenyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-N-(3-cyanophenyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-N-(3-cyanophenyl)-6-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.049361
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.58970916
• LogD (pH = 7.4): 2.0127888
• Log P: 2.1863372
• 摩尔折射率: 104.9177 cm^3
• 极化性: 39.825623 Å^3
• 极化表面积: 72.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.7
• LOG S: -2.25
• 极化表面积: 72.26 Å^2
• 可自由旋转的化学键: 3