(3S,4R)-4-(4-methoxyphenyl)-N,N-dimethyl-1-{pyrazolo[1,5-a]pyridine-3-carbonyl}pyrrolidin-3-amine

• ChemBase编号: 673990
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)N(C)C)c2ccc(cc2)OC)c2n(nc1)cccc2
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)c1cnn2c1cccc2
• InChI: InChI=1S/C21H24N4O2/c1-23(2)20-14-24(13-18(20)15-7-9-16(27-3)10-8-15)21(26)17-12-22-25-11-5-4-6-19(17)25/h4-12,18,20H,13-14H2,1-3H3/t18-,20+/m0/s1
• InChIKey: CDXWNVYWELVLQF-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(4-methoxyphenyl)-N,N-dimethyl-1-{pyrazolo[1,5-a]pyridine-3-carbonyl}pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-4-(4-methoxyphenyl)-N,N-dimethyl-1-{pyrazolo[1,5-a]pyridine-3-carbonyl}pyrrolidin-3-amine
• 别名: (3S*,4R*)-4-(4-methoxyphenyl)-N,N-dimethyl-1-(pyrazolo[1,5-a]pyridin-3-ylcarbonyl)pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6539735
• LogD (pH = 7.4): 1.0968482
• Log P: 2.223478
• 摩尔折射率: 116.41 cm^3
• 极化性: 40.748383 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.21
• LOG S: -2.89
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4