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

• ChemBase编号: 591000
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1cn(nc1)CC=C)N(C)C)c1ccc(cc1)OC
• Canonical SMILES: C=CCn1ncc(c1)CN1C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)OC
• InChI: InChI=1S/C20H28N4O/c1-5-10-24-13-16(11-21-24)12-23-14-19(20(15-23)22(2)3)17-6-8-18(25-4)9-7-17/h5-9,11,13,19-20H,1,10,12,14-15H2,2-4H3/t19-,20+/m0/s1
• InChIKey: ZSBYNAIYCGJTDB-VQTJNVASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.99895906
• LogD (pH = 7.4): 0.5287128
• Log P: 2.4960551
• 摩尔折射率: 114.2271 cm^3
• 极化性: 39.67894 Å^3
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.66
• LOG S: -2.09
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 7