(3R,4S)-4-cyclopropyl-1-[6-(morpholine-4-carbonyl)pyrazin-2-yl]pyrrolidin-3-amine

• ChemBase编号: 755292
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: N1(c2nc(C(=O)N3CCOCC3)cnc2)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)c1cncc(n1)C(=O)N1CCOCC1
• InChI: InChI=1S/C16H23N5O2/c17-13-10-21(9-12(13)11-1-2-11)15-8-18-7-14(19-15)16(22)20-3-5-23-6-4-20/h7-8,11-13H,1-6,9-10,17H2/t12-,13+/m1/s1
• InChIKey: GKQNRBINCXDHND-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-cyclopropyl-1-[6-(morpholine-4-carbonyl)pyrazin-2-yl]pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-cyclopropyl-1-[6-(morpholine-4-carbonyl)pyrazin-2-yl]pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-cyclopropyl-1-[6-(morpholin-4-ylcarbonyl)pyrazin-2-yl]pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.409055
• LogD (pH = 7.4): -2.7555296
• Log P: -0.39585188
• 摩尔折射率: 86.3408 cm^3
• 极化性: 32.84312 Å^3
• 极化表面积: 84.58 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: 1
• Log P: -1.01
• LOG S: -1.96
• 极化表面积: 84.58 Å^2
• 可自由旋转的化学键: 3