(2S)-2-amino-1-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-4-(methylsulfanyl)butan-1-one

• ChemBase编号: 604301
• 分子式: C18H29N3O2S
• 平均质量: 351.50676
• 单一同位素质量: 351.19804818
• SMILES: N1(C(=O)[C@@H](N)CCSC)CC(N(CC1)c1ccc(cc1)OC)(C)C
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCN(C(C1)(C)C)c1ccc(cc1)OC)N
• InChI: InChI=1S/C18H29N3O2S/c1-18(2)13-20(17(22)16(19)9-12-24-4)10-11-21(18)14-5-7-15(23-3)8-6-14/h5-8,16H,9-13,19H2,1-4H3/t16-/m0/s1
• InChIKey: DCEFAOVMEGCVEL-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-1-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-4-(methylsulfanyl)butan-1-one
• IUPAC传统名: (2S)-2-amino-1-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-4-(methylsulfanyl)butan-1-one
• 别名: (2S)-1-[4-(4-methoxyphenyl)-3,3-dimethyl-1-piperazinyl]-4-(methylthio)-1-oxo-2-butanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.68879765
• LogD (pH = 7.4): 0.9456503
• Log P: 1.9908468
• 摩尔折射率: 101.2704 cm^3
• 极化性: 39.307274 Å^3
• 极化表面积: 58.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.42
• LOG S: -3.83
• 极化表面积: 58.8 Å^2
• 可自由旋转的化学键: 6