N-[2-(3-methoxyphenyl)-1-{1-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinane-4-carbonyl]piperidin-4-yl}ethyl]-N,3-dimethylbutanamide

• ChemBase编号: 319418
• 分子式: C26H40N4O3S
• 平均质量: 488.6858
• 单一同位素质量: 488.28211216
• SMILES: C1(=S)N[C@H](C(=O)N2CCC(C(N(C(=O)CC(C)C)C)Cc3cc(OC)ccc3)CC2)C[C@H](N1)C
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)CC(C)C)C)C1CCN(CC1)C(=O)[C@@H]1C[C@@H](C)NC(=S)N1
• InChI: InChI=1S/C26H40N4O3S/c1-17(2)13-24(31)29(4)23(16-19-7-6-8-21(15-19)33-5)20-9-11-30(12-10-20)25(32)22-14-18(3)27-26(34)28-22/h6-8,15,17-18,20,22-23H,9-14,16H2,1-5H3,(H2,27,28,34)/t18-,22+,23?/m1/s1
• InChIKey: OXINZSYEBAGLRU-QLJVCMTQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.023099
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6704013
• LogD (pH = 7.4): 2.6704016
• Log P: 2.6704018
• 摩尔折射率: 139.5054 cm^3
• 极化性: 54.502544 Å^3
• 极化表面积: 73.91 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: 2.51
• LOG S: -4.82
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 6