(1R,2S,9R)-11-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

• ChemBase编号: 436860
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: N12[C@H]([C@H]3CN(c4nc(c5c(nc(cc5)C)C)ccn4)C[C@H](C2)C3)CCCC1=O
• Canonical SMILES: Cc1ccc(c(n1)C)c1ccnc(n1)N1C[C@H]2C[C@H](C1)[C@H]1N(C2)C(=O)CCC1
• InChI: InChI=1S/C22H27N5O/c1-14-6-7-18(15(2)24-14)19-8-9-23-22(25-19)26-11-16-10-17(13-26)20-4-3-5-21(28)27(20)12-16/h6-9,16-17,20H,3-5,10-13H2,1-2H3/t16?,17?,20-/m0/s1
• InChIKey: HHCAKHSDEGFSPS-UHYCVJNDSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,9R)-11-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-6-one
• IUPAC传统名: (1R,2S,9R)-11-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-6-one
• 别名: (1R,5R,11aS)-3-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]decahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4020104
• LogD (pH = 7.4): 1.8789406
• Log P: 1.8903335
• 摩尔折射率: 108.5354 cm^3
• 极化性: 42.541267 Å^3
• 极化表面积: 62.22 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: 2.54
• LOG S: -4.12
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 2