(3R,4S)-4-cyclopropyl-N,N-dimethyl-1-{[5-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}pyrrolidin-3-amine

• ChemBase编号: 589089
• 分子式: C17H28N4
• 平均质量: 288.43102
• 单一同位素质量: 288.23139692
• SMILES: c1(c(n(nc1)CC=C)C)CN1C[C@@H]([C@H](C1)N(C)C)C1CC1
• Canonical SMILES: C=CCn1ncc(c1C)CN1C[C@@H]([C@H](C1)C1CC1)N(C)C
• InChI: InChI=1S/C17H28N4/c1-5-8-21-13(2)15(9-18-21)10-20-11-16(14-6-7-14)17(12-20)19(3)4/h5,9,14,16-17H,1,6-8,10-12H2,2-4H3/t16-,17+/m1/s1
• InChIKey: OYIJKVYPESQJDP-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-cyclopropyl-N,N-dimethyl-1-{[5-methyl-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-{[5-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}pyrrolidin-3-amine
• 别名: (3R*,4S*)-1-[(1-allyl-5-methyl-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): -1.8062525
• LogD (pH = 7.4): -0.45321786
• Log P: 1.9873456
• 摩尔折射率: 100.166 cm^3
• 极化性: 34.205776 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: 1.55
• LOG S: -1.62
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 6