(1S,2S,9S)-11-{2-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]acetyl}-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

• ChemBase编号: 632434
• 分子式: C21H29N5O3
• 平均质量: 399.48666
• 单一同位素质量: 399.22703981
• SMILES: N12[C@H]([C@@H]3CN(C(=O)Cn4c(=O)cc(cn4)N4CCCC4)C[C@@H](C2)C3)CCCC1=O
• Canonical SMILES: O=C(N1C[C@@H]2C[C@@H](C1)[C@H]1N(C2)C(=O)CCC1)Cn1ncc(cc1=O)N1CCCC1
• InChI: InChI=1S/C21H29N5O3/c27-19-5-3-4-18-16-8-15(12-25(18)19)11-24(13-16)21(29)14-26-20(28)9-17(10-22-26)23-6-1-2-7-23/h9-10,15-16,18H,1-8,11-14H2/t15?,16?,18-/m0/s1
• InChIKey: YTYITYCIEIVFAE-HTWSVDAQSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S,9S)-11-{2-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]acetyl}-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-6-one
• IUPAC传统名: (1S,2S,9S)-11-{2-[6-oxo-4-(pyrrolidin-1-yl)pyridazin-1-yl]acetyl}-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-6-one
• 别名: (1S,2S,9R)-11-[(6-oxo-4-pyrrolidin-1-ylpyridazin-1(6H)-yl)acetyl]-7,11-diazatricyclo[7.3.1.0~2,7~]tridecan-6-one

理论计算性质

JChem

• Acid pKa: 15.609568
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.8978593
• LogD (pH = 7.4): -0.8978587
• Log P: -0.8978587
• 摩尔折射率: 109.4412 cm^3
• 极化性: 41.068634 Å^3
• 极化表面积: 76.53 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: 4
• 质子供体: 0
• Log P: -0.62
• LOG S: -2.89
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 3