1-{4-[(3S,4R)-3-cyclopropyl-4-[(pyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 824053
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: N1(C(=O)C2CCN(C(=O)C)CC2)C[C@@H]([C@H](C1)Nc1ncccn1)C1CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C)N1C[C@@H]([C@H](C1)Nc1ncccn1)C1CC1
• InChI: InChI=1S/C19H27N5O2/c1-13(25)23-9-5-15(6-10-23)18(26)24-11-16(14-3-4-14)17(12-24)22-19-20-7-2-8-21-19/h2,7-8,14-17H,3-6,9-12H2,1H3,(H,20,21,22)/t16-,17+/m1/s1
• InChIKey: RGCNTBWXMIHBKA-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3S,4R)-3-cyclopropyl-4-[(pyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[(3S,4R)-3-cyclopropyl-4-(pyrimidin-2-ylamino)pyrrolidine-1-carbonyl]piperidin-1-yl}ethanone
• 别名: N-{(3R*,4S*)-1-[(1-acetyl-4-piperidinyl)carbonyl]-4-cyclopropyl-3-pyrrolidinyl}-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 14.511175
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.1473834
• LogD (pH = 7.4): -0.14429367
• Log P: -0.14425409
• 摩尔折射率: 99.4803 cm^3
• 极化性: 37.56131 Å^3
• 极化表面积: 78.43 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: 0.69
• LOG S: -2.4
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4