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

• ChemBase编号: 774467
• 分子式: C17H25FN6O
• 平均质量: 348.4184032
• 单一同位素质量: 348.20738767
• SMILES: n1c(N2C[C@@H]([C@H](C2)NC(=O)CN)C2CC2)ncc(c1N1CCCC1)F
• Canonical SMILES: NCC(=O)N[C@H]1CN(C[C@@H]1C1CC1)c1ncc(c(n1)N1CCCC1)F
• InChI: InChI=1S/C17H25FN6O/c18-13-8-20-17(22-16(13)23-5-1-2-6-23)24-9-12(11-3-4-11)14(10-24)21-15(25)7-19/h8,11-12,14H,1-7,9-10,19H2,(H,21,25)/t12-,14+/m1/s1
• InChIKey: GQAZCDOCGRFLKX-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-[(3R,4S)-4-cyclopropyl-1-[5-fluoro-4-(pyrrolidin-1-yl)pyrimidin-2-yl]pyrrolidin-3-yl]acetamide
• IUPAC传统名: 2-amino-N-[(3R,4S)-4-cyclopropyl-1-[5-fluoro-4-(pyrrolidin-1-yl)pyrimidin-2-yl]pyrrolidin-3-yl]acetamide
• 别名: N~1~-{(3R*,4S*)-4-cyclopropyl-1-[5-fluoro-4-(1-pyrrolidinyl)-2-pyrimidinyl]-3-pyrrolidinyl}glycinamide

理论计算性质

JChem

• Acid pKa: 14.4213085
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.7313055
• LogD (pH = 7.4): 0.06934973
• Log P: 0.88068634
• 摩尔折射率: 94.6801 cm^3
• 极化性: 35.034126 Å^3
• 极化表面积: 87.38 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: 1.82
• LOG S: -3.29
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 5