(3R,4S)-1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4-(3-methoxyphenyl)pyrrolidin-3-amine

• ChemBase编号: 544958
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1C[C@@H]([C@H](C1)N)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)[C@H]1CN(C[C@@H]1N)C(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C18H22N4O2/c1-24-12-5-2-4-11(8-12)14-9-22(10-15(14)19)18(23)17-13-6-3-7-16(13)20-21-17/h2,4-5,8,14-15H,3,6-7,9-10,19H2,1H3,(H,20,21)/t14-,15+/m1/s1
• InChIKey: NLGSNUQBJLTLCQ-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4-(3-methoxyphenyl)pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4-(3-methoxyphenyl)pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-(3-methoxyphenyl)-1-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)pyrrolidin-3-amine

理论计算性质

JChem

• Acid pKa: 13.938174
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5562454
• LogD (pH = 7.4): -0.22031564
• Log P: 1.3397261
• 摩尔折射率: 92.6489 cm^3
• 极化性: 34.898396 Å^3
• 极化表面积: 84.24 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.39
• LOG S: -1.91
• 极化表面积: 84.24 Å^2
• 可自由旋转的化学键: 3