1-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(quinazolin-4-yloxy)ethan-1-one

• ChemBase编号: 680063
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: N1(C(=O)COc2c3c(ncn2)cccc3)C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1)COc1ncnc2c1cccc2
• InChI: InChI=1S/C21H26N4O2/c26-20(13-27-21-18-3-1-2-4-19(18)22-14-23-21)25-11-16-7-8-17(12-25)24(10-16)9-15-5-6-15/h1-4,14-17H,5-13H2/t16-,17-/m1/s1
• InChIKey: LOCOKGQOXRUQDA-IAGOWNOFSA-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]-2-(quinazolin-4-yloxy)ethan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(quinazolin-4-yloxy)ethanone
• 别名: 4-{2-[(1R*,5R*)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]-2-oxoethoxy}quinazoline

理论计算性质

JChem

• Acid pKa: 16.508913
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0679483
• LogD (pH = 7.4): 0.47924456
• Log P: 2.1780245
• 摩尔折射率: 103.0909 cm^3
• 极化性: 41.2235 Å^3
• 极化表面积: 58.56 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: 5
• 质子供体: 0
• Log P: 2.51
• LOG S: -4.01
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5