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

• ChemBase编号: 708280
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: N1(c2c(C(=O)N3CCCC3)cccn2)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)c1ncccc1C(=O)N1CCCC1
• InChI: InChI=1S/C17H24N4O/c18-15-11-21(10-14(15)12-5-6-12)16-13(4-3-7-19-16)17(22)20-8-1-2-9-20/h3-4,7,12,14-15H,1-2,5-6,8-11,18H2/t14-,15+/m1/s1
• InChIKey: ZNZUUORGTOVXOS-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9574959
• LogD (pH = 7.4): -1.2994798
• Log P: 1.0602682
• 摩尔折射率: 87.3362 cm^3
• 极化性: 33.001186 Å^3
• 极化表面积: 62.46 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: 3
• 质子供体: 1
• Log P: -0.35
• LOG S: -2.4
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 3