5-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 504176
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)Cc2ccc(cc2)OC)c(=O)[nH]cnc1
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1cnc[nH]c1=O
• InChI: InChI=1S/C20H24N4O3/c1-27-17-6-3-14(4-7-17)9-23-10-15-2-5-16(12-23)24(11-15)20(26)18-8-21-13-22-19(18)25/h3-4,6-8,13,15-16H,2,5,9-12H2,1H3,(H,21,22,25)/t15-,16+/m0/s1
• InChIKey: CZDYLKSIKGQEBB-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-3H-pyrimidin-4-one
• 别名: 5-{[(1S*,5R*)-3-(4-methoxybenzyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.222911
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1412294
• LogD (pH = 7.4): -0.3829735
• Log P: 0.3635625
• 摩尔折射率: 101.4964 cm^3
• 极化性: 39.039146 Å^3
• 极化表面积: 74.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.18
• LOG S: -3.04
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 4