(3R,4S)-4-cyclopropyl-1-{[2-(2-methoxyethyl)pyrimidin-5-yl]methyl}pyrrolidin-3-amine

• ChemBase编号: 439908
• 分子式: C15H24N4O
• 平均质量: 276.37726
• 单一同位素质量: 276.19501141
• SMILES: N1(C[C@H](C2CC2)[C@H](C1)N)Cc1cnc(nc1)CCOC
• Canonical SMILES: COCCc1ncc(cn1)CN1C[C@@H]([C@H](C1)N)C1CC1
• InChI: InChI=1S/C15H24N4O/c1-20-5-4-15-17-6-11(7-18-15)8-19-9-13(12-2-3-12)14(16)10-19/h6-7,12-14H,2-5,8-10,16H2,1H3/t13-,14+/m1/s1
• InChIKey: NNDWSRIOHNYXQK-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-cyclopropyl-1-{[2-(2-methoxyethyl)pyrimidin-5-yl]methyl}pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-cyclopropyl-1-{[2-(2-methoxyethyl)pyrimidin-5-yl]methyl}pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-cyclopropyl-1-{[2-(2-methoxyethyl)-5-pyrimidinyl]methyl}-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.5855985
• LogD (pH = 7.4): -1.8839558
• Log P: 0.34842354
• 摩尔折射率: 79.3224 cm^3
• 极化性: 31.001215 Å^3
• 极化表面积: 64.27 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.37
• LOG S: 0.11
• 极化表面积: 64.27 Å^2
• 可自由旋转的化学键: 6