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

• ChemBase编号: 600843
• 分子式: C18H27N5O
• 平均质量: 329.43988
• 单一同位素质量: 329.22156051
• SMILES: N1(c2nc(C(=O)N3CCCC3)cnc2)C[C@@H]([C@H](C1)N(C)C)C1CC1
• Canonical SMILES: CN([C@H]1CN(C[C@@H]1C1CC1)c1cncc(n1)C(=O)N1CCCC1)C
• InChI: InChI=1S/C18H27N5O/c1-21(2)16-12-23(11-14(16)13-5-6-13)17-10-19-9-15(20-17)18(24)22-7-3-4-8-22/h9-10,13-14,16H,3-8,11-12H2,1-2H3/t14-,16+/m1/s1
• InChIKey: JTMMRHUQJVGKAH-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-cyclopropyl-N,N-dimethyl-1-[6-(pyrrolidine-1-carbonyl)pyrazin-2-yl]pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-cyclopropyl-N,N-dimethyl-1-[6-(pyrrolidine-1-carbonyl)pyrazin-2-yl]pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-cyclopropyl-N,N-dimethyl-1-[6-(1-pyrrolidinylcarbonyl)-2-pyrazinyl]-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.2779472
• LogD (pH = 7.4): -0.8433429
• Log P: 1.0440744
• 摩尔折射率: 94.8766 cm^3
• 极化性: 35.802155 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.51
• LOG S: -2.04
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4