6-(2-chlorophenyl)-7-(cyclopropylmethyl)-2-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-7H,8H-imidazo[1,2-a]pyrazin-8-one

• ChemBase编号: 752422
• 分子式: C21H21ClN4O3
• 平均质量: 412.86944
• 单一同位素质量: 412.13021823
• SMILES: c1(nc2n(cc(n(c2=O)CC2CC2)c2c(Cl)cccc2)c1)C(=O)N1C[C@@H](CC1)O
• Canonical SMILES: O[C@@H]1CCN(C1)C(=O)c1cn2c(n1)c(=O)n(c(c2)c1ccccc1Cl)CC1CC1
• InChI: InChI=1S/C21H21ClN4O3/c22-16-4-2-1-3-15(16)18-12-25-11-17(20(28)24-8-7-14(27)10-24)23-19(25)21(29)26(18)9-13-5-6-13/h1-4,11-14,27H,5-10H2/t14-/m1/s1
• InChIKey: WYYXCQLHOUDPIL-CQSZACIVSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-chlorophenyl)-7-(cyclopropylmethyl)-2-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-7H,8H-imidazo[1,2-a]pyrazin-8-one
• IUPAC传统名: 6-(2-chlorophenyl)-7-(cyclopropylmethyl)-2-[(3R)-3-hydroxypyrrolidine-1-carbonyl]imidazo[1,2-a]pyrazin-8-one
• 别名: 6-(2-chlorophenyl)-7-(cyclopropylmethyl)-2-{[(3R)-3-hydroxypyrrolidin-1-yl]carbonyl}imidazo[1,2-a]pyrazin-8(7H)-one

理论计算性质

JChem

• Acid pKa: 14.8268
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5651982
• LogD (pH = 7.4): 1.5651982
• Log P: 1.5651982
• 摩尔折射率: 109.4557 cm^3
• 极化性: 41.11308 Å^3
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.33
• LOG S: -3.8
• 极化表面积: 79.84 Å^2
• 可自由旋转的化学键: 4