ethyl 4-[(4-chlorophenyl)methyl]-1-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinane-4-carbonyl]piperidine-4-carboxylate

• ChemBase编号: 495328
• 分子式: C21H28ClN3O3S
• 平均质量: 437.98332
• 单一同位素质量: 437.15399045
• SMILES: C1(=S)N[C@H](C(=O)N2CCC(C(=O)OCC)(Cc3ccc(Cl)cc3)CC2)C[C@H](N1)C
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)[C@@H]1C[C@@H](C)NC(=S)N1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C21H28ClN3O3S/c1-3-28-19(27)21(13-15-4-6-16(22)7-5-15)8-10-25(11-9-21)18(26)17-12-14(2)23-20(29)24-17/h4-7,14,17H,3,8-13H2,1-2H3,(H2,23,24,29)/t14-,17+/m1/s1
• InChIKey: CTMJJJVHBRQPSP-PBHICJAKSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(4-chlorophenyl)methyl]-1-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinane-4-carbonyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(4-chlorophenyl)methyl]-1-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinane-4-carbonyl]piperidine-4-carboxylate
• 别名: ethyl 4-(4-chlorobenzyl)-1-{[(4S*,6R*)-6-methyl-2-thioxohexahydro-4-pyrimidinyl]carbonyl}-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.023099
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.922991
• LogD (pH = 7.4): 2.922991
• Log P: 2.922991
• 摩尔折射率: 117.589 cm^3
• 极化性: 46.054573 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 2.96
• LOG S: -4.74
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4