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

• ChemBase编号: 770240
• 分子式: C15H23N5
• 平均质量: 273.37662
• 单一同位素质量: 273.19534576
• SMILES: N1(c2c(N3CCCC3)nccn2)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)c1nccnc1N1CCCC1
• InChI: InChI=1S/C15H23N5/c16-13-10-20(9-12(13)11-3-4-11)15-14(17-5-6-18-15)19-7-1-2-8-19/h5-6,11-13H,1-4,7-10,16H2/t12-,13+/m1/s1
• InChIKey: MZTLXHLWTSVRGO-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-cyclopropyl-1-[3-(pyrrolidin-1-yl)pyrazin-2-yl]pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-cyclopropyl-1-[3-(pyrrolidin-1-yl)pyrazin-2-yl]pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-cyclopropyl-1-(3-pyrrolidin-1-ylpyrazin-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): -1.766371
• LogD (pH = 7.4): -1.1125534
• Log P: 1.2471046
• 摩尔折射率: 81.0496 cm^3
• 极化性: 30.41124 Å^3
• 极化表面积: 58.28 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: 1.04
• LOG S: -1.07
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 3