N-[(3S,4R)-1-(5,6-dimethylpyrimidin-4-yl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 595037
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: N1(c2c(c(ncn2)C)C)C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)c1ncnc(c1C)C
• InChI: InChI=1S/C19H24N4O/c1-12-5-7-16(8-6-12)17-9-23(10-18(17)22-15(4)24)19-13(2)14(3)20-11-21-19/h5-8,11,17-18H,9-10H2,1-4H3,(H,22,24)/t17-,18+/m0/s1
• InChIKey: CKESCUSBCHHEDE-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(5,6-dimethylpyrimidin-4-yl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-(5,6-dimethylpyrimidin-4-yl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-(5,6-dimethyl-4-pyrimidinyl)-4-(4-methylphenyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.484459
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.030929
• LogD (pH = 7.4): 2.4831405
• Log P: 2.493642
• 摩尔折射率: 96.6099 cm^3
• 极化性: 36.087982 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 3.22
• LOG S: -4.32
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3