(1R,2S,9S)-11-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

• ChemBase编号: 432432
• 分子式: C15H22N4O3S
• 平均质量: 338.42518
• 单一同位素质量: 338.14126158
• SMILES: S(=O)(=O)(c1ncn(c1)C)N1C[C@@H]2[C@H]3N(C(=O)CCC3)C[C@@H](C1)C2
• Canonical SMILES: Cn1cnc(c1)S(=O)(=O)N1C[C@H]2C[C@H](C1)[C@H]1N(C2)C(=O)CCC1
• InChI: InChI=1S/C15H22N4O3S/c1-17-9-14(16-10-17)23(21,22)18-6-11-5-12(8-18)13-3-2-4-15(20)19(13)7-11/h9-13H,2-8H2,1H3/t11?,12?,13-/m0/s1
• InChIKey: VMVDFVLWCQKKAB-BPCQOVAHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.2988229
• LogD (pH = 7.4): -0.2980924
• Log P: -0.29808307
• 摩尔折射率: 85.8225 cm^3
• 极化性: 33.561832 Å^3
• 极化表面积: 75.51 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: 4
• 质子供体: 0
• Log P: -0.98
• LOG S: -2.14
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 1