(3R,4S)-4-cyclopropyl-N,N-dimethyl-1-{[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}pyrrolidin-3-amine

• ChemBase编号: 665200
• 分子式: C16H26N4
• 平均质量: 274.40444
• 单一同位素质量: 274.21574685
• SMILES: [C@H]1([C@H](CN(C1)Cc1cn(nc1)CC=C)N(C)C)C1CC1
• Canonical SMILES: C=CCn1ncc(c1)CN1C[C@@H]([C@H](C1)C1CC1)N(C)C
• InChI: InChI=1S/C16H26N4/c1-4-7-20-10-13(8-17-20)9-19-11-15(14-5-6-14)16(12-19)18(2)3/h4,8,10,14-16H,1,5-7,9,11-12H2,2-3H3/t15-,16+/m1/s1
• InChIKey: ZFELNFPURIDJNY-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-cyclopropyl-N,N-dimethyl-1-{[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-cyclopropyl-N,N-dimethyl-1-{[1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}pyrrolidin-3-amine
• 别名: (3R*,4S*)-1-[(1-allyl-1H-pyrazol-4-yl)methyl]-4-cyclopropyl-N,N-dimethyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.9160906
• LogD (pH = 7.4): -0.6027656
• Log P: 1.7877842
• 摩尔折射率: 95.0163 cm^3
• 极化性: 32.4413 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.09
• LOG S: -1.12
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 6