N-[(3S,4R)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 529469
• 分子式: C18H22FN5O2
• 平均质量: 359.3979832
• 单一同位素质量: 359.17575319
• SMILES: n1c(N2C[C@H]([C@@H](C2)NC(=O)C)c2ccc(cc2)OC)ncc(c1NC)F
• Canonical SMILES: CNc1nc(ncc1F)N1C[C@H]([C@@H](C1)c1ccc(cc1)OC)NC(=O)C
• InChI: InChI=1S/C18H22FN5O2/c1-11(25)22-16-10-24(18-21-8-15(19)17(20-2)23-18)9-14(16)12-4-6-13(26-3)7-5-12/h4-8,14,16H,9-10H2,1-3H3,(H,22,25)(H,20,21,23)/t14-,16+/m0/s1
• InChIKey: ZOLCHIIKPCOBCH-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-[5-fluoro-4-(methylamino)-2-pyrimidinyl]-4-(4-methoxyphenyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.539692
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.3171426
• LogD (pH = 7.4): 1.4696525
• Log P: 1.4720238
• 摩尔折射率: 98.7554 cm^3
• 极化性: 36.01704 Å^3
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.34
• LOG S: -4.67
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 5