1-{2-[(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 668325
• 分子式: C18H24N6O3
• 平均质量: 372.42156
• 单一同位素质量: 372.19098866
• SMILES: c1(=O)[nH]c(=O)ccn1CC(=O)N1[C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C)Cn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C18H24N6O3/c1-12-15(20-11-19-12)9-22-6-13-2-3-14(8-22)24(7-13)17(26)10-23-5-4-16(25)21-18(23)27/h4-5,11,13-14H,2-3,6-10H2,1H3,(H,19,20)(H,21,25,27)/t13-,14+/m0/s1
• InChIKey: GHMBHRDJARATCV-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.752461
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.8506832
• LogD (pH = 7.4): -2.0327501
• Log P: -1.539856
• 摩尔折射率: 98.4741 cm^3
• 极化性: 37.487015 Å^3
• 极化表面积: 101.64 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: -1.11
• LOG S: -2.28
• 极化表面积: 107.09 Å^2
• 可自由旋转的化学键: 4