(1S,5R)-N-(3-cyanophenyl)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

• ChemBase编号: 699042
• 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@H]2CN(C[C@@H](C1)CC2)Cc1ccncc1
• Canonical SMILES: N#Cc1cccc(c1)NC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccncc1
• InChI: InChI=1S/C21H23N5O/c22-11-17-2-1-3-19(10-17)24-21(27)26-14-18-4-5-20(26)15-25(13-18)12-16-6-8-23-9-7-16/h1-3,6-10,18,20H,4-5,12-15H2,(H,24,27)/t18-,20+/m0/s1
• InChIKey: MNPNBDFJIVHLNF-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-N-(3-cyanophenyl)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• IUPAC传统名: (1S,5R)-N-(3-cyanophenyl)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• 别名: (1S*,5R*)-N-(3-cyanophenyl)-3-(4-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.029143
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.32507384
• LogD (pH = 7.4): 1.435665
• Log P: 2.1048653
• 摩尔折射率: 105.4399 cm^3
• 极化性: 39.82452 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