(1S,5R)-3-(pyridin-2-ylmethyl)-6-[4-(pyrrolidin-1-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 722179
• 分子式: C24H30N4O
• 平均质量: 390.5212
• 单一同位素质量: 390.2419616
• SMILES: N1(C(=O)c2ccc(N3CCCC3)cc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1)c1ccc(cc1)N1CCCC1
• InChI: InChI=1S/C24H30N4O/c29-24(20-7-10-22(11-8-20)27-13-3-4-14-27)28-16-19-6-9-23(28)18-26(15-19)17-21-5-1-2-12-25-21/h1-2,5,7-8,10-12,19,23H,3-4,6,9,13-18H2/t19-,23+/m0/s1
• InChIKey: PMYKPFLZKSMEAL-WMZHIEFXSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(pyridin-2-ylmethyl)-6-[4-(pyrrolidin-1-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-(pyridin-2-ylmethyl)-6-[4-(pyrrolidin-1-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(pyridin-2-ylmethyl)-6-(4-pyrrolidin-1-ylbenzoyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2153413
• LogD (pH = 7.4): 2.6255944
• Log P: 2.7905579
• 摩尔折射率: 116.7044 cm^3
• 极化性: 44.435658 Å^3
• 极化表面积: 39.68 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: 3
• 质子供体: 0
• Log P: 1.64
• LOG S: -2.15
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4