(3R,5S)-5-{4-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidine-1-carbonyl}pyrrolidin-3-ol

• ChemBase编号: 378475
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: c1(cc(ncn1)C1CCN(C(=O)[C@H]2NC[C@@H](C2)O)CC1)N1CCCC1
• Canonical SMILES: O[C@H]1CN[C@@H](C1)C(=O)N1CCC(CC1)c1ncnc(c1)N1CCCC1
• InChI: InChI=1S/C18H27N5O2/c24-14-9-16(19-11-14)18(25)23-7-3-13(4-8-23)15-10-17(21-12-20-15)22-5-1-2-6-22/h10,12-14,16,19,24H,1-9,11H2/t14-,16+/m1/s1
• InChIKey: CIVWYHYNEWZPHV-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-5-{4-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidine-1-carbonyl}pyrrolidin-3-ol
• IUPAC传统名: (3R,5S)-5-{4-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidine-1-carbonyl}pyrrolidin-3-ol
• 别名: (3R,5S)-5-({4-[6-(1-pyrrolidinyl)-4-pyrimidinyl]-1-piperidinyl}carbonyl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.826189
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.1716318
• LogD (pH = 7.4): -1.7539237
• Log P: -0.018568665
• 摩尔折射率: 96.3329 cm^3
• 极化性: 36.64283 Å^3
• 极化表面积: 81.59 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: 5
• 质子供体: 2
• Log P: -0.83
• LOG S: -2.32
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 3