3-(1-{2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]acetyl}piperidin-4-yl)-N-(3-methylphenyl)propanamide

• ChemBase编号: 567889
• 分子式: C22H32N4O2S
• 平均质量: 416.58008
• 单一同位素质量: 416.22459728
• SMILES: C1(=S)N[C@H](CC(=O)N2CCC(CC2)CCC(=O)Nc2cc(ccc2)C)C[C@H](N1)C
• Canonical SMILES: C[C@@H]1C[C@H](NC(=S)N1)CC(=O)N1CCC(CC1)CCC(=O)Nc1cccc(c1)C
• InChI: InChI=1S/C22H32N4O2S/c1-15-4-3-5-18(12-15)24-20(27)7-6-17-8-10-26(11-9-17)21(28)14-19-13-16(2)23-22(29)25-19/h3-5,12,16-17,19H,6-11,13-14H2,1-2H3,(H,24,27)(H2,23,25,29)/t16-,19+/m1/s1
• InChIKey: BHWFNJFZDUFXMZ-APWZRJJASA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]acetyl}piperidin-4-yl)-N-(3-methylphenyl)propanamide
• IUPAC传统名: 3-(1-{2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]acetyl}piperidin-4-yl)-N-(3-methylphenyl)propanamide
• 别名: N-(3-methylphenyl)-3-(1-{[(4S*,6R*)-6-methyl-2-thioxohexahydro-4-pyrimidinyl]acetyl}-4-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.908941
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 2.3475742
• LogD (pH = 7.4): 2.3475742
• Log P: 2.3475745
• 摩尔折射率: 121.1884 cm^3
• 极化性: 46.37224 Å^3
• 极化表面积: 73.47 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: 2
• 质子供体: 3
• Log P: 2.4
• LOG S: -6.7
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 6