1-{2-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-oxoethyl}-4,6-dimethyl-1,2-dihydropyrimidin-2-one

• ChemBase编号: 491189
• 分子式: C16H23N3O3
• 平均质量: 305.37212
• 单一同位素质量: 305.17394161
• SMILES: n1(c(=O)nc(cc1C)C)CC(=O)N1C[C@]([C@@H](C1)C)(C1CC1)O
• Canonical SMILES: O=C(N1C[C@H]([C@](C1)(O)C1CC1)C)Cn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C16H23N3O3/c1-10-7-18(9-16(10,22)13-4-5-13)14(20)8-19-12(3)6-11(2)17-15(19)21/h6,10,13,22H,4-5,7-9H2,1-3H3/t10-,16+/m1/s1
• InChIKey: ORMDBLHPCLKAHK-HWPZZCPQSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-oxoethyl}-4,6-dimethyl-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 1-{2-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-oxoethyl}-4,6-dimethylpyrimidin-2-one
• 别名: 1-{2-[(3R*,4R*)-3-cyclopropyl-3-hydroxy-4-methyl-1-pyrrolidinyl]-2-oxoethyl}-4,6-dimethyl-2(1H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 13.931999
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4044205
• LogD (pH = 7.4): -0.40442047
• Log P: -0.40442035
• 摩尔折射率: 83.0782 cm^3
• 极化性: 31.574644 Å^3
• 极化表面积: 73.21 Å^2
• 可自由旋转的化学键: 3
• 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: -2.46
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 3