(3R,4S)-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-amine

• ChemBase编号: 677463
• 分子式: C11H20N4O
• 平均质量: 224.3027
• 单一同位素质量: 224.16371128
• SMILES: n1c(onc1C)CN1C[C@@H]([C@H](C1)N)C(C)C
• Canonical SMILES: Cc1noc(n1)CN1C[C@@H]([C@H](C1)N)C(C)C
• InChI: InChI=1S/C11H20N4O/c1-7(2)9-4-15(5-10(9)12)6-11-13-8(3)14-16-11/h7,9-10H,4-6,12H2,1-3H3/t9-,10+/m1/s1
• InChIKey: KNTARTQFZOLQKE-ZJUUUORDSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-isopropyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-isopropyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6298866
• LogD (pH = 7.4): -1.4180702
• Log P: 0.77494687
• 摩尔折射率: 63.2506 cm^3
• 极化性: 24.26051 Å^3
• 极化表面积: 68.18 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: 5
• 质子供体: 1
• Log P: 0.78
• LOG S: -0.49
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 3