1-{6-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]pyrimidin-4-yl}piperidin-4-ol

• ChemBase编号: 660799
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: N1(c2cc(N3CCC(CC3)O)ncn2)C[C@]([C@@H](C1)C)(C1CCC1)O
• Canonical SMILES: OC1CCN(CC1)c1ncnc(c1)N1C[C@H]([C@](C1)(O)C1CCC1)C
• InChI: InChI=1S/C18H28N4O2/c1-13-10-22(11-18(13,24)14-3-2-4-14)17-9-16(19-12-20-17)21-7-5-15(23)6-8-21/h9,12-15,23-24H,2-8,10-11H2,1H3/t13-,18+/m1/s1
• InChIKey: QNRNYZJZHWFXMR-ACJLOTCBSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]pyrimidin-4-yl}piperidin-4-ol
• IUPAC传统名: 1-{6-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]pyrimidin-4-yl}piperidin-4-ol
• 别名: 1-{6-[(3R*,4R*)-3-cyclobutyl-3-hydroxy-4-methyl-1-pyrrolidinyl]-4-pyrimidinyl}-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.912611
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.3591931
• LogD (pH = 7.4): 1.5462104
• Log P: 1.6591359
• 摩尔折射率: 95.6387 cm^3
• 极化性: 35.658287 Å^3
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.02
• LOG S: -2.5
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 3