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

• ChemBase编号: 821583
• 分子式: C20H30N4
• 平均质量: 326.479
• 单一同位素质量: 326.24704698
• SMILES: c1(cn(nc1C)c1ccccc1)CN1C[C@H]([C@@H](C1)N(C)C)C(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1N(C)C)Cc1cn(nc1C)c1ccccc1)C
• InChI: InChI=1S/C20H30N4/c1-15(2)19-13-23(14-20(19)22(4)5)11-17-12-24(21-16(17)3)18-9-7-6-8-10-18/h6-10,12,15,19-20H,11,13-14H2,1-5H3/t19-,20+/m0/s1
• InChIKey: LFWPFVUBVNLWCF-VQTJNVASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5150247
• LogD (pH = 7.4): 0.84771025
• Log P: 3.309589
• 摩尔折射率: 101.7056 cm^3
• 极化性: 39.96754 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.18
• LOG S: -3.29
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5