2-{3-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-oxopropyl}-2,3-dihydro-1H-isoindol-1-one

• ChemBase编号: 546231
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: C1(=O)N(Cc2c1cccc2)CCC(=O)N1C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1)CCN1Cc2c(C1=O)cccc2
• InChI: InChI=1S/C23H31N3O2/c27-22(10-11-24-15-19-6-1-2-7-21(19)23(24)28)26-14-18-8-9-20(16-26)25(13-18)12-17-4-3-5-17/h1-2,6-7,17-18,20H,3-5,8-16H2/t18-,20-/m1/s1
• InChIKey: STOOGXFLTPMJBI-UYAOXDASSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-oxopropyl}-2,3-dihydro-1H-isoindol-1-one
• IUPAC传统名: 2-{3-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-oxopropyl}-3H-isoindol-1-one
• 别名: 2-{3-[(1R*,5R*)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]-3-oxopropyl}isoindolin-1-one

理论计算性质

JChem

• Acid pKa: 15.296938
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.3488489
• LogD (pH = 7.4): -0.01807784
• Log P: 2.0202227
• 摩尔折射率: 110.2985 cm^3
• 极化性: 42.439953 Å^3
• 极化表面积: 43.86 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: 2.22
• LOG S: -3.88
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5