1-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-phenoxypropan-1-one

• ChemBase编号: 644533
• 分子式: C21H30N2O2
• 平均质量: 342.4751
• 单一同位素质量: 342.23072821
• SMILES: N1(C(=O)CCOc2ccccc2)C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1)CCOc1ccccc1
• InChI: InChI=1S/C21H30N2O2/c24-21(11-12-25-20-7-2-1-3-8-20)23-15-18-9-10-19(16-23)22(14-18)13-17-5-4-6-17/h1-3,7-8,17-19H,4-6,9-16H2/t18-,19-/m1/s1
• InChIKey: MEHIYSUWMSWVCA-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-phenoxypropan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-phenoxypropan-1-one
• 别名: (1R*,5R*)-6-(cyclobutylmethyl)-3-(3-phenoxypropanoyl)-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): -0.55573976
• LogD (pH = 7.4): 0.7750314
• Log P: 2.8133318
• 摩尔折射率: 99.3353 cm^3
• 极化性: 39.180283 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.8
• LOG S: -4.94
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6