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

• ChemBase编号: 348206
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: N1(c2cc(C(=O)N3CCOCC3)ccn2)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)c1nccc(c1)C(=O)N1CCOCC1
• InChI: InChI=1S/C17H24N4O2/c18-15-11-21(10-14(15)12-1-2-12)16-9-13(3-4-19-16)17(22)20-5-7-23-8-6-20/h3-4,9,12,14-15H,1-2,5-8,10-11,18H2/t14-,15+/m1/s1
• InChIKey: RYPXLBBQJGCKIP-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5788088
• LogD (pH = 7.4): -1.9237485
• Log P: 0.43597022
• 摩尔折射率: 88.8697 cm^3
• 极化性: 33.705204 Å^3
• 极化表面积: 71.69 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: 1
• Log P: -1.14
• LOG S: -1.84
• 极化表面积: 71.69 Å^2
• 可自由旋转的化学键: 3