(3R,4S)-1-(4-chloro-2-methylbenzoyl)-4-cyclopropylpyrrolidin-3-amine

• ChemBase编号: 673983
• 分子式: C15H19ClN2O
• 平均质量: 278.77716
• 单一同位素质量: 278.11859092
• SMILES: N1(C(=O)c2c(cc(cc2)Cl)C)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: Clc1ccc(c(c1)C)C(=O)N1C[C@@H]([C@H](C1)N)C1CC1
• InChI: InChI=1S/C15H19ClN2O/c1-9-6-11(16)4-5-12(9)15(19)18-7-13(10-2-3-10)14(17)8-18/h4-6,10,13-14H,2-3,7-8,17H2,1H3/t13-,14+/m1/s1
• InChIKey: KEQSBVZMWOZGKO-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-(4-chloro-2-methylbenzoyl)-4-cyclopropylpyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-1-(4-chloro-2-methylbenzoyl)-4-cyclopropylpyrrolidin-3-amine
• 别名: (3R*,4S*)-1-(4-chloro-2-methylbenzoyl)-4-cyclopropyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.6918666
• LogD (pH = 7.4): 0.3126313
• Log P: 2.2871077
• 摩尔折射率: 77.056 cm^3
• 极化性: 29.755226 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: 1.74
• LOG S: -2.72
• 极化表面积: 46.33 Å^2
• 可自由旋转的化学键: 2