6-methyl-5-{2-oxo-2-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 863179
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CC(=O)N1[C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1)Cc1c(C)[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C20H25N5O3/c1-13-17(19(27)23-20(28)22-13)7-18(26)25-11-15-4-5-16(25)12-24(10-15)9-14-3-2-6-21-8-14/h2-3,6,8,15-16H,4-5,7,9-12H2,1H3,(H2,22,23,27,28)/t15-,16+/m0/s1
• InChIKey: JWQWQSDAHDDBHY-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-{2-oxo-2-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-methyl-5-{2-oxo-2-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-methyl-5-{2-oxo-2-[(1S*,5R*)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]non-6-yl]ethyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.944838
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.1655917
• LogD (pH = 7.4): -1.3931011
• Log P: -0.6735073
• 摩尔折射率: 104.3547 cm^3
• 极化性: 39.807667 Å^3
• 极化表面积: 94.64 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: 2
• Log P: 0.65
• LOG S: -1.25
• 极化表面积: 102.16 Å^2
• 可自由旋转的化学键: 4