(2S)-2-amino-2-cyclopropyl-1-(3,3-diphenylpiperidin-1-yl)ethan-1-one

• ChemBase编号: 777715
• 分子式: C22H26N2O
• 平均质量: 334.45464
• 单一同位素质量: 334.20451346
• SMILES: N1(C(=O)[C@H](C2CC2)N)CC(c2ccccc2)(c2ccccc2)CCC1
• Canonical SMILES: O=C([C@H](C1CC1)N)N1CCCC(C1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H26N2O/c23-20(17-12-13-17)21(25)24-15-7-14-22(16-24,18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-6,8-11,17,20H,7,12-16,23H2/t20-/m0/s1
• InChIKey: RVDAHWSYHUHTAL-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-2-cyclopropyl-1-(3,3-diphenylpiperidin-1-yl)ethan-1-one
• IUPAC传统名: (2S)-2-amino-2-cyclopropyl-1-(3,3-diphenylpiperidin-1-yl)ethanone
• 别名: (1S)-1-cyclopropyl-2-(3,3-diphenylpiperidin-1-yl)-2-oxoethanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.63556135
• LogD (pH = 7.4): 2.2266726
• Log P: 3.3464153
• 摩尔折射率: 111.0024 cm^3
• 极化性: 39.64927 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: 3.73
• LOG S: -4.89
• 极化表面积: 46.33 Å^2
• 可自由旋转的化学键: 4