(3R,5S)-5-{4-[2-(pyridin-4-yl)ethyl]piperazine-1-carbonyl}pyrrolidin-3-amine

• ChemBase编号: 313780
• 分子式: C16H25N5O
• 平均质量: 303.4026
• 单一同位素质量: 303.20591045
• SMILES: C(=O)(N1CCN(CC1)CCc1ccncc1)[C@H]1NC[C@@H](C1)N
• Canonical SMILES: N[C@H]1CN[C@@H](C1)C(=O)N1CCN(CC1)CCc1ccncc1
• InChI: InChI=1S/C16H25N5O/c17-14-11-15(19-12-14)16(22)21-9-7-20(8-10-21)6-3-13-1-4-18-5-2-13/h1-2,4-5,14-15,19H,3,6-12,17H2/t14-,15+/m1/s1
• InChIKey: RAGALEOWODUEAL-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-5-{4-[2-(pyridin-4-yl)ethyl]piperazine-1-carbonyl}pyrrolidin-3-amine
• IUPAC传统名: (3R,5S)-5-{4-[2-(pyridin-4-yl)ethyl]piperazine-1-carbonyl}pyrrolidin-3-amine
• 别名: (3R,5S)-5-{[4-(2-pyridin-4-ylethyl)piperazin-1-yl]carbonyl}pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -6.7178473
• LogD (pH = 7.4): -3.4561636
• Log P: -1.0687299
• 摩尔折射率: 85.9161 cm^3
• 极化性: 33.937943 Å^3
• 极化表面积: 74.49 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: 5
• 质子供体: 2
• Log P: -1.13
• LOG S: -0.46
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 4