(1S,5R)-3-(8-chloroquinoline-2-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 473899
• 分子式: C20H22ClN3O2
• 平均质量: 371.86058
• 单一同位素质量: 371.14005464
• SMILES: N1(C(=O)c2nc3c(Cl)cccc3cc2)C[C@H]2C(=O)N([C@@H](C1)CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1ccc2c(n1)c(Cl)ccc2
• InChI: InChI=1S/C20H22ClN3O2/c1-2-10-24-15-8-6-14(19(24)25)11-23(12-15)20(26)17-9-7-13-4-3-5-16(21)18(13)22-17/h3-5,7,9,14-15H,2,6,8,10-12H2,1H3/t14-,15+/m0/s1
• InChIKey: FKFOHOGAOVJVPI-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(8-chloroquinoline-2-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(8-chloroquinoline-2-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(8-chloroquinolin-2-yl)carbonyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0557876
• LogD (pH = 7.4): 3.055788
• Log P: 3.055788
• 摩尔折射率: 100.1012 cm^3
• 极化性: 39.836784 Å^3
• 极化表面积: 53.51 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: 0
• Log P: 1.74
• LOG S: -3.4
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3