(3S,4R)-N,N-dimethyl-4-(propan-2-yl)-1-{[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}pyrrolidin-3-amine

• ChemBase编号: 638299
• 分子式: C20H30N4
• 平均质量: 326.479
• 单一同位素质量: 326.24704698
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1cc(Cn2nccc2)ccc1)N(C)C)C(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1N(C)C)Cc1cccc(c1)Cn1cccn1)C
• InChI: InChI=1S/C20H30N4/c1-16(2)19-14-23(15-20(19)22(3)4)12-17-7-5-8-18(11-17)13-24-10-6-9-21-24/h5-11,16,19-20H,12-15H2,1-4H3/t19-,20+/m0/s1
• InChIKey: CEUVPAANNVYZFB-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-N,N-dimethyl-4-(propan-2-yl)-1-{[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-4-isopropyl-N,N-dimethyl-1-{[3-(pyrazol-1-ylmethyl)phenyl]methyl}pyrrolidin-3-amine
• 别名: (3S*,4R*)-4-isopropyl-N,N-dimethyl-1-[3-(1H-pyrazol-1-ylmethyl)benzyl]pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.7605679
• LogD (pH = 7.4): 0.59779996
• Log P: 3.2447336
• 摩尔折射率: 112.2684 cm^3
• 极化性: 39.265133 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: 2.39
• LOG S: -2.61
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 6