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

• ChemBase编号: 353185
• 分子式: C19H27ClN4
• 平均质量: 346.89748
• 单一同位素质量: 346.19242456
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)Cl)CN1C[C@H]([C@@H](C1)N(C)C)C(C)C
• Canonical SMILES: Clc1ccc(cc1)c1n[nH]cc1CN1C[C@H]([C@@H](C1)C(C)C)N(C)C
• InChI: InChI=1S/C19H27ClN4/c1-13(2)17-11-24(12-18(17)23(3)4)10-15-9-21-22-19(15)14-5-7-16(20)8-6-14/h5-9,13,17-18H,10-12H2,1-4H3,(H,21,22)/t17-,18+/m0/s1
• InChIKey: DZSZJAIZKJDCLW-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.473414
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.06681859
• LogD (pH = 7.4): 1.438525
• Log P: 4.0337048
• 摩尔折射率: 102.0088 cm^3
• 极化性: 40.7145 Å^3
• 极化表面积: 35.16 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: 1
• Log P: 3.4
• LOG S: -3.62
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 5