3-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1,2,5,6,7,8-hexahydroquinolin-2-one

• ChemBase编号: 470449
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)C2CCOCC2)c(=O)[nH]c2c(c1)CCCC2
• Canonical SMILES: O=C(c1cc2CCCCc2[nH]c1=O)N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1
• InChI: InChI=1S/C22H31N3O3/c26-21-19(11-16-3-1-2-4-20(16)23-21)22(27)25-13-15-5-6-18(25)14-24(12-15)17-7-9-28-10-8-17/h11,15,17-18H,1-10,12-14H2,(H,23,26)/t15-,18+/m0/s1
• InChIKey: YEPUAXISLSZXDN-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1,2,5,6,7,8-hexahydroquinolin-2-one
• IUPAC传统名: 3-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-5,6,7,8-tetrahydro-1H-quinolin-2-one
• 别名: 3-{[(1S*,5R*)-3-(tetrahydro-2H-pyran-4-yl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-5,6,7,8-tetrahydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.973215
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.760346
• LogD (pH = 7.4): -1.3450258
• Log P: 0.44971827
• 摩尔折射率: 109.5061 cm^3
• 极化性: 41.766148 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.69
• LOG S: -4.31
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 2