(1S,5R)-3-[2-chloro-5-(piperidin-1-yl)benzoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 375586
• 分子式: C20H26ClN3O2
• 平均质量: 375.89234
• 单一同位素质量: 375.17135477
• SMILES: N1(C(=O)c2cc(N3CCCCC3)ccc2Cl)C[C@H]2C(=O)N([C@@H](C1)CC2)C
• Canonical SMILES: CN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1cc(ccc1Cl)N1CCCCC1
• InChI: InChI=1S/C20H26ClN3O2/c1-22-16-6-5-14(19(22)25)12-24(13-16)20(26)17-11-15(7-8-18(17)21)23-9-3-2-4-10-23/h7-8,11,14,16H,2-6,9-10,12-13H2,1H3/t14-,16+/m0/s1
• InChIKey: GXLVNPSXQHYJAM-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[2-chloro-5-(piperidin-1-yl)benzoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[2-chloro-5-(piperidin-1-yl)benzoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[2-chloro-5-(1-piperidinyl)benzoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5823271
• LogD (pH = 7.4): 2.5912478
• Log P: 2.5913627
• 摩尔折射率: 103.8499 cm^3
• 极化性: 39.159603 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.25
• LOG S: -3.86
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2