(1R,5R)-6-({7-chloro-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 617305
• 分子式: C19H24ClN5O2
• 平均质量: 389.87916
• 单一同位素质量: 389.16185271
• SMILES: n12c(nc(cc1=O)CN1[C@H]3CN(C(=O)N(C)C)C[C@@H](C1)CC3)ccc(c2)Cl
• Canonical SMILES: Clc1ccc2n(c1)c(=O)cc(n2)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C
• InChI: InChI=1S/C19H24ClN5O2/c1-22(2)19(27)24-9-13-3-5-16(12-24)23(8-13)11-15-7-18(26)25-10-14(20)4-6-17(25)21-15/h4,6-7,10,13,16H,3,5,8-9,11-12H2,1-2H3/t13-,16-/m1/s1
• InChIKey: RAIJZAVMHXHBSL-CZUORRHYSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-({7-chloro-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-6-({7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl}methyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-6-[(7-chloro-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9820667
• LogD (pH = 7.4): 0.47589576
• Log P: 0.66847867
• 摩尔折射率: 107.3477 cm^3
• 极化性: 39.76732 Å^3
• 极化表面积: 59.46 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: 0
• Log P: 1.67
• LOG S: -3.47
• 极化表面积: 61.16 Å^2
• 可自由旋转的化学键: 2