(3R,4S)-1-[(3-methyl-1H-pyrazol-5-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-amine

• ChemBase编号: 747116
• 分子式: C12H22N4
• 平均质量: 222.32988
• 单一同位素质量: 222.18444672
• SMILES: N1(C[C@@H]([C@H](C1)N)C(C)C)Cc1[nH]nc(c1)C
• Canonical SMILES: Cc1n[nH]c(c1)CN1C[C@@H]([C@H](C1)N)C(C)C
• InChI: InChI=1S/C12H22N4/c1-8(2)11-6-16(7-12(11)13)5-10-4-9(3)14-15-10/h4,8,11-12H,5-7,13H2,1-3H3,(H,14,15)/t11-,12+/m1/s1
• InChIKey: OWCLOJZGEPHAMW-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-[(3-methyl-1H-pyrazol-5-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-isopropyl-1-[(5-methyl-2H-pyrazol-3-yl)methyl]pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-isopropyl-1-[(3-methyl-1H-pyrazol-5-yl)methyl]-3-pyrrolidinamine

理论计算性质

JChem

• Acid pKa: 14.609154
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.208084
• LogD (pH = 7.4): -1.5893191
• Log P: 0.63232726
• 摩尔折射率: 66.8395 cm^3
• 极化性: 25.955088 Å^3
• 极化表面积: 57.94 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: 3
• 质子供体: 2
• Log P: 0.96
• LOG S: -0.63
• 极化表面积: 57.94 Å^2
• 可自由旋转的化学键: 3