N-[(3R,4S)-1-[6-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]-4-propylpyrrolidin-3-yl]acetamide

• ChemBase编号: 766057
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: N1(c2cc(N3CCC(CC3)O)ncn2)C[C@@H]([C@H](C1)CCC)NC(=O)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)C)c1ncnc(c1)N1CCC(CC1)O
• InChI: InChI=1S/C18H29N5O2/c1-3-4-14-10-23(11-16(14)21-13(2)24)18-9-17(19-12-20-18)22-7-5-15(25)6-8-22/h9,12,14-16,25H,3-8,10-11H2,1-2H3,(H,21,24)/t14-,16-/m0/s1
• InChIKey: FYLCMPRKJQDSJP-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-[6-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]-4-propylpyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3R,4S)-1-[6-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]-4-propylpyrrolidin-3-yl]acetamide
• 别名: N-{(3R*,4S*)-1-[6-(4-hydroxy-1-piperidinyl)-4-pyrimidinyl]-4-propyl-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.97831
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.19834423
• LogD (pH = 7.4): 0.99544007
• Log P: 1.1113234
• 摩尔折射率: 99.5094 cm^3
• 极化性: 36.98304 Å^3
• 极化表面积: 81.59 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: 1.37
• LOG S: -2.9
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 5