(1S,5R)-6-benzyl-3-(3-chlorobenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 790002
• 分子式: C21H21ClN2O2
• 平均质量: 368.85664
• 单一同位素质量: 368.1291556
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3cc(Cl)ccc3)C[C@H]1CC2)Cc1ccccc1
• Canonical SMILES: Clc1cccc(c1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccc1
• InChI: InChI=1S/C21H21ClN2O2/c22-18-8-4-7-16(11-18)20(25)23-13-17-9-10-19(14-23)24(21(17)26)12-15-5-2-1-3-6-15/h1-8,11,17,19H,9-10,12-14H2/t17-,19+/m0/s1
• InChIKey: KPJVDXMSGCEVGI-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-benzyl-3-(3-chlorobenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-benzyl-3-(3-chlorobenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-benzyl-3-(3-chlorobenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.3574255
• LogD (pH = 7.4): 3.3574257
• Log P: 3.3574257
• 摩尔折射率: 101.8919 cm^3
• 极化性: 39.10376 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 2.65
• LOG S: -4.15
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3