(1S,5R)-3-[4-(2-oxopyrrolidin-1-yl)butanoyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 353201
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CCCN3C(=O)CCC3)C[C@H]1CC2)Cc1ncccc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1)CCCN1CCCC1=O
• InChI: InChI=1S/C21H28N4O3/c26-19-6-3-11-23(19)12-4-7-20(27)24-13-16-8-9-18(15-24)25(21(16)28)14-17-5-1-2-10-22-17/h1-2,5,10,16,18H,3-4,6-9,11-15H2/t16-,18+/m0/s1
• InChIKey: VMYYZHUUQMWMQR-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[4-(2-oxopyrrolidin-1-yl)butanoyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[4-(2-oxopyrrolidin-1-yl)butanoyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[4-(2-oxo-1-pyrrolidinyl)butanoyl]-6-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.38359717
• LogD (pH = 7.4): -0.3661515
• Log P: -0.36592415
• 摩尔折射率: 103.7874 cm^3
• 极化性: 40.36012 Å^3
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.44
• LOG S: -1.64
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 6