ethyl 1-{2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]acetyl}-4-(3-phenylpropyl)piperidine-4-carboxylate

• ChemBase编号: 324059
• 分子式: C24H35N3O3S
• 平均质量: 445.618
• 单一同位素质量: 445.239913
• SMILES: C1(=S)N[C@H](CC(=O)N2CCC(C(=O)OCC)(CC2)CCCc2ccccc2)C[C@H](N1)C
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCN(CC1)C(=O)C[C@@H]1C[C@@H](C)NC(=S)N1
• InChI: InChI=1S/C24H35N3O3S/c1-3-30-22(29)24(11-7-10-19-8-5-4-6-9-19)12-14-27(15-13-24)21(28)17-20-16-18(2)25-23(31)26-20/h4-6,8-9,18,20H,3,7,10-17H2,1-2H3,(H2,25,26,31)/t18-,20+/m1/s1
• InChIKey: WZHOEBUFBUBVBR-QUCCMNQESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.20137
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.292907
• LogD (pH = 7.4): 3.2929072
• Log P: 3.2929072
• 摩尔折射率: 126.6105 cm^3
• 极化性: 49.62441 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.29
• LOG S: -6.62
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7