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

• ChemBase编号: 668482
• 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)c2cc(Cl)ccc2)c1)C(=O)N1C[C@@H](CC1)O
• Canonical SMILES: O[C@@H]1CCN(C1)C(=O)c1cn2c(n1)c(=O)n(c(c2)c1cccc(c1)Cl)CC1CC1
• InChI: InChI=1S/C21H21ClN4O3/c22-15-3-1-2-14(8-15)18-12-25-11-17(20(28)24-7-6-16(27)10-24)23-19(25)21(29)26(18)9-13-4-5-13/h1-3,8,11-13,16,27H,4-7,9-10H2/t16-/m1/s1
• InChIKey: RMCOPTAABSNPTQ-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-chlorophenyl)-7-(cyclopropylmethyl)-2-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-7H,8H-imidazo[1,2-a]pyrazin-8-one
• IUPAC传统名: 6-(3-chlorophenyl)-7-(cyclopropylmethyl)-2-[(3R)-3-hydroxypyrrolidine-1-carbonyl]imidazo[1,2-a]pyrazin-8-one
• 别名: 6-(3-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: 41.104187 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: 0.56
• LOG S: -2.69
• 极化表面积: 79.84 Å^2
• 可自由旋转的化学键: 4