(3R,4S)-4-cyclopropyl-1-(pyridin-4-ylmethyl)pyrrolidin-3-amine

• ChemBase编号: 314006
• 分子式: C13H19N3
• 平均质量: 217.31006
• 单一同位素质量: 217.15789762
• SMILES: N1(C[C@H](C2CC2)[C@H](C1)N)Cc1ccncc1
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)Cc1ccncc1
• InChI: InChI=1S/C13H19N3/c14-13-9-16(8-12(13)11-1-2-11)7-10-3-5-15-6-4-10/h3-6,11-13H,1-2,7-9,14H2/t12-,13+/m1/s1
• InChIKey: RUVLMUPQGPUMHW-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-cyclopropyl-1-(pyridin-4-ylmethyl)pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-cyclopropyl-1-(pyridin-4-ylmethyl)pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-cyclopropyl-1-(4-pyridinylmethyl)-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.7889063
• LogD (pH = 7.4): -1.7666343
• Log P: 0.59537363
• 摩尔折射率: 64.724 cm^3
• 极化性: 25.770943 Å^3
• 极化表面积: 42.15 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: 1
• Log P: 0.39
• LOG S: 0.66
• 极化表面积: 42.15 Å^2
• 可自由旋转的化学键: 3