[(3R,4R)-1-[2-(ethylamino)pyrimidine-5-carbonyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 364963
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: N1(C(=O)c2cnc(nc2)NCC)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1C[C@H]([C@H](C1)CO)CN1CCCCC1
• InChI: InChI=1S/C18H29N5O2/c1-2-19-18-20-8-14(9-21-18)17(25)23-11-15(16(12-23)13-24)10-22-6-4-3-5-7-22/h8-9,15-16,24H,2-7,10-13H2,1H3,(H,19,20,21)/t15-,16-/m1/s1
• InChIKey: IVEIYOJYQXJIQW-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[2-(ethylamino)pyrimidine-5-carbonyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[2-(ethylamino)pyrimidine-5-carbonyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-{[2-(ethylamino)pyrimidin-5-yl]carbonyl}-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.065811
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.5567548
• LogD (pH = 7.4): -2.1136498
• Log P: -0.239288
• 摩尔折射率: 100.4953 cm^3
• 极化性: 37.16099 Å^3
• 极化表面积: 81.59 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: 5
• 质子供体: 2
• Log P: -0.81
• LOG S: -2.35
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 6