(1S,9S)-11-(2-cyclopropyl-4-hydroxypyrimidine-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 621232
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: n12c([C@@H]3CN(C(=O)c4c(nc(nc4)C4CC4)O)C[C@@H](C2)C3)cccc1=O
• Canonical SMILES: Oc1nc(ncc1C(=O)N1C[C@@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)C1CC1
• InChI: InChI=1S/C19H20N4O3/c24-16-3-1-2-15-13-6-11(9-23(15)16)8-22(10-13)19(26)14-7-20-17(12-4-5-12)21-18(14)25/h1-3,7,11-13H,4-6,8-10H2,(H,20,21,25)
• InChIKey: RDKBNTCNVUVNOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9S)-11-(2-cyclopropyl-4-hydroxypyrimidine-5-carbonyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC传统名: (1S,9S)-11-(2-cyclopropyl-4-hydroxypyrimidine-5-carbonyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• 别名: (1S,5R)-3-[(2-cyclopropyl-4-hydroxypyrimidin-5-yl)carbonyl]-1,2,3,4,5,6-hexahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one

理论计算性质

JChem

• Acid pKa: 10.890888
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6307706
• LogD (pH = 7.4): 1.6306379
• Log P: 1.6307743
• 摩尔折射率: 98.147 cm^3
• 极化性: 35.55405 Å^3
• 极化表面积: 86.63 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: 5
• 质子供体: 1
• Log P: -0.77
• LOG S: -2.42
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 2