(3R,4S)-4-cyclopropyl-1-(5-methylthiophene-2-carbonyl)pyrrolidin-3-amine

• ChemBase编号: 686302
• 分子式: C13H18N2OS
• 平均质量: 250.35982
• 单一同位素质量: 250.11398421
• SMILES: N1(C(=O)c2sc(cc2)C)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: Cc1ccc(s1)C(=O)N1C[C@@H]([C@H](C1)N)C1CC1
• InChI: InChI=1S/C13H18N2OS/c1-8-2-5-12(17-8)13(16)15-6-10(9-3-4-9)11(14)7-15/h2,5,9-11H,3-4,6-7,14H2,1H3/t10-,11+/m1/s1
• InChIKey: QMVAMTAXUQODNR-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-cyclopropyl-1-(5-methylthiophene-2-carbonyl)pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-cyclopropyl-1-(5-methylthiophene-2-carbonyl)pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-cyclopropyl-1-[(5-methyl-2-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): -1.2505887
• LogD (pH = 7.4): -0.24607953
• Log P: 1.7283839
• 摩尔折射率: 69.1562 cm^3
• 极化性: 26.55827 Å^3
• 极化表面积: 46.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.29
• LOG S: -2.13
• 极化表面积: 46.33 Å^2
• 可自由旋转的化学键: 2