N,2-dimethyl-N-(1-{1-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinane-4-carbonyl]piperidin-4-yl}-2-phenylethyl)furan-3-carboxamide

• ChemBase编号: 855288
• 分子式: C26H34N4O3S
• 平均质量: 482.63816
• 单一同位素质量: 482.23516197
• SMILES: c1(C(=O)N(C(C2CCN(C(=O)[C@H]3NC(=S)N[C@@H](C3)C)CC2)Cc2ccccc2)C)c(occ1)C
• Canonical SMILES: C[C@H]1NC(=S)N[C@@H](C1)C(=O)N1CCC(CC1)C(N(C(=O)c1ccoc1C)C)Cc1ccccc1
• InChI: InChI=1S/C26H34N4O3S/c1-17-15-22(28-26(34)27-17)25(32)30-12-9-20(10-13-30)23(16-19-7-5-4-6-8-19)29(3)24(31)21-11-14-33-18(21)2/h4-8,11,14,17,20,22-23H,9-10,12-13,15-16H2,1-3H3,(H2,27,28,34)/t17-,22+,23?/m1/s1
• InChIKey: FOXKKUJYBWUYMK-QWLMFLSESA-N

名称和登记号

名称

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

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): 2.5899305
• LogD (pH = 7.4): 2.5899305
• Log P: 2.5899308
• 摩尔折射率: 137.5993 cm^3
• 极化性: 52.63231 Å^3
• 极化表面积: 77.82 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: 2.22
• LOG S: -4.61
• 极化表面积: 77.82 Å^2
• 可自由旋转的化学键: 6