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

• ChemBase编号: 550786
• 分子式: C23H33N3O3S
• 平均质量: 431.59142
• 单一同位素质量: 431.22426293
• SMILES: C1(=S)N[C@H](C(=O)N2CCC(C(=O)OCC)(CC2)CCCc2ccccc2)C[C@H](N1)C
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCN(CC1)C(=O)[C@@H]1C[C@@H](C)NC(=S)N1
• InChI: InChI=1S/C23H33N3O3S/c1-3-29-21(28)23(11-7-10-18-8-5-4-6-9-18)12-14-26(15-13-23)20(27)19-16-17(2)24-22(30)25-19/h4-6,8-9,17,19H,3,7,10-16H2,1-2H3,(H2,24,25,30)/t17-,19+/m1/s1
• InChIKey: IZNXOJBUZYLFRE-MJGOQNOKSA-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-(3-phenylpropyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinane-4-carbonyl]-4-(3-phenylpropyl)piperidine-4-carboxylate
• 别名: ethyl 1-{[(4S*,6R*)-6-methyl-2-thioxohexahydro-4-pyrimidinyl]carbonyl}-4-(3-phenylpropyl)-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): 3.2080836
• LogD (pH = 7.4): 3.2080836
• Log P: 3.2080836
• 摩尔折射率: 121.9862 cm^3
• 极化性: 47.78304 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.15
• LOG S: -5.51
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6