(3R,4S)-4-phenyl-1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)pyrrolidin-3-amine

• ChemBase编号: 591878
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: c1(n[nH]c2c1CCCC2)C(=O)N1C[C@@H]([C@H](C1)N)c1ccccc1
• Canonical SMILES: N[C@H]1CN(C[C@@H]1c1ccccc1)C(=O)c1n[nH]c2c1CCCC2
• InChI: InChI=1S/C18H22N4O/c19-15-11-22(10-14(15)12-6-2-1-3-7-12)18(23)17-13-8-4-5-9-16(13)20-21-17/h1-3,6-7,14-15H,4-5,8-11,19H2,(H,20,21)/t14-,15+/m1/s1
• InChIKey: JOKFVOWVWAEOKV-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-phenyl-1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-phenyl-1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-phenyl-1-(4,5,6,7-tetrahydro-1H-indazol-3-ylcarbonyl)pyrrolidin-3-amine

理论计算性质

JChem

• Acid pKa: 13.952429
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.9597632
• LogD (pH = 7.4): 0.36155394
• Log P: 1.941966
• 摩尔折射率: 90.7867 cm^3
• 极化性: 34.215107 Å^3
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.04
• LOG S: -2.35
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 2