(3R,4S)-1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-4-(3-methoxyphenyl)pyrrolidin-3-amine

• ChemBase编号: 629085
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(C(=O)N2C[C@@H]([C@H](C2)N)c2cc(OC)ccc2)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: COc1cccc(c1)[C@H]1CN(C[C@@H]1N)C(=O)c1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C21H28N4O2/c1-27-16-9-5-8-15(10-16)18-12-25(13-19(18)22)21(26)17-11-23-24-20(17)14-6-3-2-4-7-14/h5,8-11,14,18-19H,2-4,6-7,12-13,22H2,1H3,(H,23,24)/t18-,19+/m1/s1
• InChIKey: BAOGMGKTYWVOBD-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-4-(3-methoxyphenyl)pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-4-(3-methoxyphenyl)pyrrolidin-3-amine
• 别名: (3R*,4S*)-1-[(3-cyclohexyl-1H-pyrazol-4-yl)carbonyl]-4-(3-methoxyphenyl)pyrrolidin-3-amine

理论计算性质

JChem

• Acid pKa: 11.192651
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.469111
• LogD (pH = 7.4): 0.86685103
• Log P: 2.426969
• 摩尔折射率: 105.9019 cm^3
• 极化性: 40.489235 Å^3
• 极化表面积: 84.24 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: 2
• Log P: 2.41
• LOG S: -3.94
• 极化表面积: 84.24 Å^2
• 可自由旋转的化学键: 4