1-{2-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl}-1,4-dihydroquinolin-4-one

• ChemBase编号: 482951
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: n1(c2c(c(=O)cc1)cccc2)CC(=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)Cn1ccc(=O)c2c1cccc2
• InChI: InChI=1S/C23H29N3O2/c27-22-10-11-24(21-7-2-1-6-20(21)22)16-23(28)26-14-18-8-9-19(15-26)25(13-18)12-17-4-3-5-17/h1-2,6-7,10-11,17-19H,3-5,8-9,12-16H2/t18-,19-/m1/s1
• InChIKey: WCTGYJMGKQVHBQ-RTBURBONSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 111.3682 cm^3
• 极化性: 42.400158 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 16.677698
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.486934
• LogD (pH = 7.4): 1.214896
• Log P: 2.5466068

Provided by Chembridge

• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 2.25
• LOG S: -3.89