(1R,5R)-6-benzyl-3-[5-(pyrrolidine-1-carbonyl)pyridin-2-yl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 820974
• 分子式: C24H30N4O
• 平均质量: 390.5212
• 单一同位素质量: 390.2419616
• SMILES: N1(c2ncc(C(=O)N3CCCC3)cc2)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: O=C(c1ccc(nc1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1)N1CCCC1
• InChI: InChI=1S/C24H30N4O/c29-24(26-12-4-5-13-26)21-9-11-23(25-14-21)28-17-20-8-10-22(18-28)27(16-20)15-19-6-2-1-3-7-19/h1-3,6-7,9,11,14,20,22H,4-5,8,10,12-13,15-18H2/t20-,22-/m1/s1
• InChIKey: PWJPYDJELRBZEP-IFMALSPDSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-benzyl-3-[5-(pyrrolidine-1-carbonyl)pyridin-2-yl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-benzyl-3-[5-(pyrrolidine-1-carbonyl)pyridin-2-yl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-benzyl-3-[5-(pyrrolidin-1-ylcarbonyl)pyridin-2-yl]-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): 0.88432753
• LogD (pH = 7.4): 2.6540616
• Log P: 3.3035436
• 摩尔折射率: 117.5401 cm^3
• 极化性: 44.43808 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: 2.37
• LOG S: -4.07
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4