(1S,5R)-3-(6-chloro-8-methylquinolin-4-yl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 612930
• 分子式: C18H20ClN3O
• 平均质量: 329.8239
• 单一同位素质量: 329.12948996
• SMILES: N1(c2c3c(c(cc(c3)Cl)C)ncc2)C[C@H]2C(=O)N([C@@H](C1)CC2)C
• Canonical SMILES: Clc1cc(C)c2c(c1)c(ccn2)N1C[C@@H]2CC[C@H](C1)N(C2=O)C
• InChI: InChI=1S/C18H20ClN3O/c1-11-7-13(19)8-15-16(5-6-20-17(11)15)22-9-12-3-4-14(10-22)21(2)18(12)23/h5-8,12,14H,3-4,9-10H2,1-2H3/t12-,14+/m0/s1
• InChIKey: FYYVUALVCWUQFR-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(6-chloro-8-methylquinolin-4-yl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(6-chloro-8-methylquinolin-4-yl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(6-chloro-8-methylquinolin-4-yl)-6-methyl-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): 1.9445511
• LogD (pH = 7.4): 2.939815
• Log P: 3.1140802
• 摩尔折射率: 91.7986 cm^3
• 极化性: 36.181103 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.82
• LOG S: -4.01
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 1