(1S,5R)-3-[4-(piperidin-1-yl)benzoyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 369363
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: N1(C(=O)c2ccc(N3CCCCC3)cc2)C[C@H]2C(=O)N([C@@H](C1)CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1ccc(cc1)N1CCCCC1
• InChI: InChI=1S/C22H31N3O2/c1-2-12-25-20-11-8-18(22(25)27)15-24(16-20)21(26)17-6-9-19(10-7-17)23-13-4-3-5-14-23/h6-7,9-10,18,20H,2-5,8,11-16H2,1H3/t18-,20+/m0/s1
• InChIKey: HOMHCEYYYZRAOH-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[4-(piperidin-1-yl)benzoyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[4-(piperidin-1-yl)benzoyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[4-(1-piperidinyl)benzoyl]-6-propyl-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): 2.8518784
• LogD (pH = 7.4): 2.8664591
• Log P: 2.8666484
• 摩尔折射率: 108.3177 cm^3
• 极化性: 40.943512 Å^3
• 极化表面积: 43.86 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: 2
• 质子供体: 0
• Log P: 2.28
• LOG S: -3.84
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4