3-[(3R,4S)-4-(morpholin-4-yl)-1-[6-(pyrrolidine-1-carbonyl)pyrazin-2-yl]piperidin-3-yl]propan-1-ol

• ChemBase编号: 545531
• 分子式: C21H33N5O3
• 平均质量: 403.51842
• 单一同位素质量: 403.25833994
• SMILES: c1(nc(N2C[C@H]([C@@H](N3CCOCC3)CC2)CCCO)cnc1)C(=O)N1CCCC1
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)c1cncc(n1)C(=O)N1CCCC1
• InChI: InChI=1S/C21H33N5O3/c27-11-3-4-17-16-26(8-5-19(17)24-9-12-29-13-10-24)20-15-22-14-18(23-20)21(28)25-6-1-2-7-25/h14-15,17,19,27H,1-13,16H2/t17-,19+/m1/s1
• InChIKey: AGCDJBPXWNGZSZ-MJGOQNOKSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(morpholin-4-yl)-1-[6-(pyrrolidine-1-carbonyl)pyrazin-2-yl]piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-4-(morpholin-4-yl)-1-[6-(pyrrolidine-1-carbonyl)pyrazin-2-yl]piperidin-3-yl]propan-1-ol
• 别名: 3-{(3R*,4S*)-4-morpholin-4-yl-1-[6-(pyrrolidin-1-ylcarbonyl)pyrazin-2-yl]piperidin-3-yl}propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.0409002
• LogD (pH = 7.4): -0.35801995
• Log P: 0.07013052
• 摩尔折射率: 112.5998 cm^3
• 极化性: 42.665203 Å^3
• 极化表面积: 82.03 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: 6
• 质子供体: 1
• Log P: -0.55
• LOG S: -2.98
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 6