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

• ChemBase编号: 408967
• 分子式: C14H21N3O
• 平均质量: 247.33604
• 单一同位素质量: 247.16846231
• SMILES: c1(C(=O)N2C[C@H](C3CC3)[C@H](C2)N)c(n(cc1)C)C
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)C(=O)c1ccn(c1C)C
• InChI: InChI=1S/C14H21N3O/c1-9-11(5-6-16(9)2)14(18)17-7-12(10-3-4-10)13(15)8-17/h5-6,10,12-13H,3-4,7-8,15H2,1-2H3/t12-,13+/m1/s1
• InChIKey: ZBDNDQWGWIUVJU-OLZOCXBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -2.306211
• LogD (pH = 7.4): -1.3017131
• Log P: 0.6727632
• 摩尔折射率: 72.0152 cm^3
• 极化性: 27.3561 Å^3
• 极化表面积: 51.26 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: 1
• Log P: -0.03
• LOG S: -2.29
• 极化表面积: 51.26 Å^2
• 可自由旋转的化学键: 2