1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-{[(2-methylphenyl)methyl]sulfanyl}ethan-1-one

• ChemBase编号: 624581
• 分子式: C17H24N2OS
• 平均质量: 304.45026
• 单一同位素质量: 304.1609344
• SMILES: N1(C[C@H](C2CC2)[C@H](C1)N)C(=O)CSCc1c(C)cccc1
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)C(=O)CSCc1ccccc1C
• InChI: InChI=1S/C17H24N2OS/c1-12-4-2-3-5-14(12)10-21-11-17(20)19-8-15(13-6-7-13)16(18)9-19/h2-5,13,15-16H,6-11,18H2,1H3/t15-,16+/m1/s1
• InChIKey: UZDYHPDYBRPTQQ-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-{[(2-methylphenyl)methyl]sulfanyl}ethan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-{[(2-methylphenyl)methyl]sulfanyl}ethanone
• 别名: (3R*,4S*)-4-cyclopropyl-1-{[(2-methylbenzyl)thio]acetyl}pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.9158572
• LogD (pH = 7.4): 0.08836254
• Log P: 2.0631585
• 摩尔折射率: 88.7227 cm^3
• 极化性: 34.85488 Å^3
• 极化表面积: 46.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.76
• LOG S: -3.78
• 极化表面积: 46.33 Å^2
• 可自由旋转的化学键: 5