1-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-5-phenylpentane-1,5-dione

• ChemBase编号: 554600
• 分子式: C22H30N2O2
• 平均质量: 354.4858
• 单一同位素质量: 354.23072821
• SMILES: N1(C(=O)CCCC(=O)c2ccccc2)C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1)CCCC(=O)c1ccccc1
• InChI: InChI=1S/C22H30N2O2/c25-21(19-5-2-1-3-6-19)7-4-8-22(26)24-15-18-11-12-20(16-24)23(14-18)13-17-9-10-17/h1-3,5-6,17-18,20H,4,7-16H2/t18-,20-/m1/s1
• InChIKey: JHUHMFIARUEXAB-UYAOXDASSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-5-phenylpentane-1,5-dione
• IUPAC传统名: 1-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-5-phenylpentane-1,5-dione
• 别名: 5-[(1R*,5R*)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]-5-oxo-1-phenylpentan-1-one

理论计算性质

JChem

• Acid pKa: 16.127625
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.27523026
• LogD (pH = 7.4): 1.4671793
• Log P: 2.6385174
• 摩尔折射率: 103.3842 cm^3
• 极化性: 40.39656 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.25
• LOG S: -4.56
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 7