4-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1,2-dihydroquinolin-2-one

• ChemBase编号: 450423
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: c1(C(=O)N2C[C@@H]3N(CC4CC4)C[C@H](C2)CC3)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: O=c1[nH]c2ccccc2c(c1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C21H25N3O2/c25-20-9-18(17-3-1-2-4-19(17)22-20)21(26)24-12-15-7-8-16(13-24)23(11-15)10-14-5-6-14/h1-4,9,14-16H,5-8,10-13H2,(H,22,25)/t15-,16-/m1/s1
• InChIKey: YRFYPXZTUSIURJ-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1,2-dihydroquinolin-2-one
• IUPAC传统名: 4-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-quinolin-2-one
• 别名: 4-{[(1R*,5R*)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 13.37689
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3534592
• LogD (pH = 7.4): 0.1492812
• Log P: 1.9264221
• 摩尔折射率: 102.7075 cm^3
• 极化性: 38.790947 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.44
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3