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

• ChemBase编号: 623369
• 分子式: C21H30N4O2S
• 平均质量: 402.5535
• 单一同位素质量: 402.20894722
• SMILES: C1(=S)N[C@H](C(=O)N2CCC(CC2)CCC(=O)Nc2cc(ccc2)C)C[C@H](N1)C
• Canonical SMILES: C[C@H]1NC(=S)N[C@@H](C1)C(=O)N1CCC(CC1)CCC(=O)Nc1cccc(c1)C
• InChI: InChI=1S/C21H30N4O2S/c1-14-4-3-5-17(12-14)23-19(26)7-6-16-8-10-25(11-9-16)20(27)18-13-15(2)22-21(28)24-18/h3-5,12,15-16,18H,6-11,13H2,1-2H3,(H,23,26)(H2,22,24,28)/t15-,18+/m1/s1
• InChIKey: MWFCPCXYFNFYKK-QAPCUYQASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.808968
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 2.2627509
• LogD (pH = 7.4): 2.2627506
• Log P: 2.2627509
• 摩尔折射率: 116.5641 cm^3
• 极化性: 44.53076 Å^3
• 极化表面积: 73.47 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: 3
• Log P: 2.25
• LOG S: -5.51
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 5