(1R,5R)-N,N-dimethyl-6-({9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 732418
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: n12c(nc(cc1=O)CN1[C@H]3CN(C(=O)N(C)C)C[C@@H](C1)CC3)c(ccc2)C
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)Cc1cc(=O)n2c(n1)c(C)ccc2)N(C)C
• InChI: InChI=1S/C20H27N5O2/c1-14-5-4-8-25-18(26)9-16(21-19(14)25)12-23-10-15-6-7-17(23)13-24(11-15)20(27)22(2)3/h4-5,8-9,15,17H,6-7,10-13H2,1-3H3/t15-,17-/m1/s1
• InChIKey: ASGFRJUYJXTDPA-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N,N-dimethyl-6-({9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-N,N-dimethyl-6-({9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl}methyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-N,N-dimethyl-6-[(9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl]-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): -1.0456996
• LogD (pH = 7.4): 0.38052595
• Log P: 0.55543274
• 摩尔折射率: 106.9886 cm^3
• 极化性: 39.741184 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: 2.07
• LOG S: -3.66
• 极化表面积: 61.16 Å^2
• 可自由旋转的化学键: 2