(3R,4S)-4-cyclopropyl-1-(5-propylthiophene-3-carbonyl)pyrrolidin-3-amine

• ChemBase编号: 409623
• 分子式: C15H22N2OS
• 平均质量: 278.41298
• 单一同位素质量: 278.14528433
• SMILES: N1(C(=O)c2cc(sc2)CCC)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: CCCc1scc(c1)C(=O)N1C[C@@H]([C@H](C1)N)C1CC1
• InChI: InChI=1S/C15H22N2OS/c1-2-3-12-6-11(9-19-12)15(18)17-7-13(10-4-5-10)14(16)8-17/h6,9-10,13-14H,2-5,7-8,16H2,1H3/t13-,14+/m1/s1
• InChIKey: BMVFKYUNDIFHIP-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-cyclopropyl-1-(5-propylthiophene-3-carbonyl)pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-cyclopropyl-1-(5-propylthiophene-3-carbonyl)pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-cyclopropyl-1-[(5-propyl-3-thienyl)carbonyl]-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.49389246
• LogD (pH = 7.4): 0.5106054
• Log P: 2.485082
• 摩尔折射率: 78.4971 cm^3
• 极化性: 30.228971 Å^3
• 极化表面积: 46.33 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: 2
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.08
• 极化表面积: 46.33 Å^2
• 可自由旋转的化学键: 4