1-(piperidin-1-yl)-2-[(3S,4R)-3-propyl-4-[(pyrimidin-2-yl)amino]pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 674655
• 分子式: C18H29N5O
• 平均质量: 331.45576
• 单一同位素质量: 331.23721057
• SMILES: N1(CC(=O)N2CCCCC2)C[C@H](Nc2ncccn2)[C@H](C1)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1Nc1ncccn1)CC(=O)N1CCCCC1
• InChI: InChI=1S/C18H29N5O/c1-2-7-15-12-22(14-17(24)23-10-4-3-5-11-23)13-16(15)21-18-19-8-6-9-20-18/h6,8-9,15-16H,2-5,7,10-14H2,1H3,(H,19,20,21)/t15-,16-/m0/s1
• InChIKey: QOOZPQHXERHFOR-HOTGVXAUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.540451
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6636648
• LogD (pH = 7.4): 1.0381268
• Log P: 1.5053658
• 摩尔折射率: 96.9084 cm^3
• 极化性: 36.738705 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.8
• LOG S: -4.01
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6