6-methyl-2-({1-oxo-1-[(1R,3s,6r,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]propan-2-yl}sulfanyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 673317
• 分子式: C18H25N3O2S
• 平均质量: 347.475
• 单一同位素质量: 347.16674806
• SMILES: N1(C(=O)C(Sc2[nH]c(=O)cc(n2)C)C)[C@@H]2C[C@@H]3C[C@H](C2)C[C@@H](C1)C3
• Canonical SMILES: CC(C(=O)N1C[C@@H]2C[C@H]3C[C@H]1C[C@@H](C2)C3)Sc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C18H25N3O2S/c1-10-3-16(22)20-18(19-10)24-11(2)17(23)21-9-14-5-12-4-13(6-14)8-15(21)7-12/h3,11-15H,4-9H2,1-2H3,(H,19,20,22)/t11?,12-,13+,14+,15-
• InChIKey: ZUGGXLWISAQOOV-KUDKMIPASA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-({1-oxo-1-[(1R,3s,6r,8S)-4-azatricyclo[4.3.1.1^3,^8]undecan-4-yl]propan-2-yl}sulfanyl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-methyl-2-({1-oxo-1-[(1R,3s,6r,8S)-4-azatricyclo[4.3.1.1^3,^8]undecan-4-yl]propan-2-yl}sulfanyl)-3H-pyrimidin-4-one
• 别名: 2-({2-[(1R*,3s,6r,8S*)-4-azatricyclo[4.3.1.1~3,8~]undec-4-yl]-1-methyl-2-oxoethyl}thio)-6-methylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.695631
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2435086
• LogD (pH = 7.4): 2.2248075
• Log P: 2.2437553
• 摩尔折射率: 96.479 cm^3
• 极化性: 36.975254 Å^3
• 极化表面积: 61.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.25
• LOG S: -4.51
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 3