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

• ChemBase编号: 509486
• 分子式: C18H27N3O
• 平均质量: 301.42648
• 单一同位素质量: 301.2154125
• SMILES: N1(C(=O)CN(Cc2ccc(cc2)C)C)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: CN(CC(=O)N1C[C@@H]([C@H](C1)N)C1CC1)Cc1ccc(cc1)C
• InChI: InChI=1S/C18H27N3O/c1-13-3-5-14(6-4-13)9-20(2)12-18(22)21-10-16(15-7-8-15)17(19)11-21/h3-6,15-17H,7-12,19H2,1-2H3/t16-,17+/m1/s1
• InChIKey: DQAXDHPRGJLRHL-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.4451008
• LogD (pH = 7.4): -0.83933693
• Log P: 1.4448602
• 摩尔折射率: 89.6223 cm^3
• 极化性: 35.16153 Å^3
• 极化表面积: 49.57 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: 3
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.4
• 极化表面积: 49.57 Å^2
• 可自由旋转的化学键: 5