5-{2-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl}-2,6-dimethyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 793712
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)Cc1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C21H28N4O2/c1-13-6-8-16(9-7-13)18-11-25(12-19(18)24(4)5)20(26)10-17-14(2)22-15(3)23-21(17)27/h6-9,18-19H,10-12H2,1-5H3,(H,22,23,27)/t18-,19+/m0/s1
• InChIKey: MQVPLXLMPRRSHU-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl}-2,6-dimethyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-{2-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl}-2,6-dimethyl-3H-pyrimidin-4-one
• 别名: 5-{2-[(3S*,4R*)-3-(dimethylamino)-4-(4-methylphenyl)-1-pyrrolidinyl]-2-oxoethyl}-2,6-dimethyl-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.2998
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9606895
• LogD (pH = 7.4): -0.22210816
• Log P: 0.64483535
• 摩尔折射率: 107.5462 cm^3
• 极化性: 40.84442 Å^3
• 极化表面积: 65.01 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: 1.76
• LOG S: -3.39
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4