(3R,4S)-4-cyclopropyl-1-(2-methyl-1H-pyrrole-3-carbonyl)pyrrolidin-3-amine

• ChemBase编号: 771147
• 分子式: C13H19N3O
• 平均质量: 233.30946
• 单一同位素质量: 233.15281224
• SMILES: N1(C(=O)c2c([nH]cc2)C)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)C(=O)c1cc[nH]c1C
• InChI: InChI=1S/C13H19N3O/c1-8-10(4-5-15-8)13(17)16-6-11(9-2-3-9)12(14)7-16/h4-5,9,11-12,15H,2-3,6-7,14H2,1H3/t11-,12+/m1/s1
• InChIKey: OEDMEMFAUSHJES-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-cyclopropyl-1-(2-methyl-1H-pyrrole-3-carbonyl)pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-cyclopropyl-1-(2-methyl-1H-pyrrole-3-carbonyl)pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-cyclopropyl-1-[(2-methyl-1H-pyrrol-3-yl)carbonyl]-3-pyrrolidinamine

理论计算性质

JChem

• Acid pKa: 15.018901
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -2.5298872
• LogD (pH = 7.4): -1.5253892
• Log P: 0.44908714
• 摩尔折射率: 67.1185 cm^3
• 极化性: 25.59655 Å^3
• 极化表面积: 62.12 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: 2
• 质子供体: 2
• Log P: -0.49
• LOG S: -1.79
• 极化表面积: 62.12 Å^2
• 可自由旋转的化学键: 2