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

• ChemBase编号: 625149
• 分子式: C22H31N3O3S
• 平均质量: 417.56484
• 单一同位素质量: 417.20861287
• SMILES: C1(=S)N[C@H](C(=O)N2CCC(C(=O)OCC)(CC2)CCc2ccccc2)C[C@H](N1)C
• Canonical SMILES: CCOC(=O)C1(CCc2ccccc2)CCN(CC1)C(=O)[C@@H]1C[C@@H](C)NC(=S)N1
• InChI: InChI=1S/C22H31N3O3S/c1-3-28-20(27)22(10-9-17-7-5-4-6-8-17)11-13-25(14-12-22)19(26)18-15-16(2)23-21(29)24-18/h4-8,16,18H,3,9-15H2,1-2H3,(H2,23,24,29)/t16-,18+/m1/s1
• InChIKey: DULQZQMDVKFYNR-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinane-4-carbonyl]-4-(2-phenylethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinane-4-carbonyl]-4-(2-phenylethyl)piperidine-4-carboxylate
• 别名: ethyl 1-{[(4S*,6R*)-6-methyl-2-thioxohexahydro-4-pyrimidinyl]carbonyl}-4-(2-phenylethyl)-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): 2.763515
• LogD (pH = 7.4): 2.763515
• Log P: 2.763515
• 摩尔折射率: 117.3852 cm^3
• 极化性: 46.017334 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.62
• LOG S: -5.31
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5