3-[(3R,4S)-3-amino-4-phenylpyrrolidine-1-carbonyl]-N-cyclohexyl-N-methylpyridin-2-amine

• ChemBase编号: 509483
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: N1(C(=O)c2c(N(C3CCCCC3)C)nccc2)C[C@@H]([C@H](C1)N)c1ccccc1
• Canonical SMILES: CN(c1ncccc1C(=O)N1C[C@@H]([C@H](C1)N)c1ccccc1)C1CCCCC1
• InChI: InChI=1S/C23H30N4O/c1-26(18-11-6-3-7-12-18)22-19(13-8-14-25-22)23(28)27-15-20(21(24)16-27)17-9-4-2-5-10-17/h2,4-5,8-10,13-14,18,20-21H,3,6-7,11-12,15-16,24H2,1H3/t20-,21+/m1/s1
• InChIKey: YONDFNZPZRSGEE-RTWAWAEBSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-3-amino-4-phenylpyrrolidine-1-carbonyl]-N-cyclohexyl-N-methylpyridin-2-amine
• IUPAC传统名: 3-[(3R,4S)-3-amino-4-phenylpyrrolidine-1-carbonyl]-N-cyclohexyl-N-methylpyridin-2-amine
• 别名: 3-{[(3R*,4S*)-3-amino-4-phenylpyrrolidin-1-yl]carbonyl}-N-cyclohexyl-N-methylpyridin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.27491155
• LogD (pH = 7.4): 1.7370896
• Log P: 3.3196833
• 摩尔折射率: 113.557 cm^3
• 极化性: 43.330048 Å^3
• 极化表面积: 62.46 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: 3
• 质子供体: 1
• Log P: 2.84
• LOG S: -4.38
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 4