(1R,5R)-3-[4-(piperidin-1-ylmethyl)benzoyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 647423
• 分子式: C23H35N3O
• 平均质量: 369.5435
• 单一同位素质量: 369.27801276
• SMILES: N1(C(=O)c2ccc(CN3CCCCC3)cc2)C[C@@H]2N(C[C@H](C1)CC2)CCC
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccc(cc1)CN1CCCCC1
• InChI: InChI=1S/C23H35N3O/c1-2-12-25-16-20-8-11-22(25)18-26(17-20)23(27)21-9-6-19(7-10-21)15-24-13-4-3-5-14-24/h6-7,9-10,20,22H,2-5,8,11-18H2,1H3/t20-,22-/m1/s1
• InChIKey: HYYASPNRTBPEKJ-IFMALSPDSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-[4-(piperidin-1-ylmethyl)benzoyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-[4-(piperidin-1-ylmethyl)benzoyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-[4-(1-piperidinylmethyl)benzoyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.9634373
• LogD (pH = 7.4): 0.28939536
• Log P: 3.3595371
• 摩尔折射率: 112.7586 cm^3
• 极化性: 43.50439 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.74
• LOG S: -4.23
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5