4-{2-[(1R,5S)-6-azabicyclo[3.2.1]octan-6-yl]-2-oxoethyl}-1-methyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione

• ChemBase编号: 457647
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: N1(C(=O)c2c(N(C(=O)C1)C)cccc2)CC(=O)N1[C@@H]2C[C@H](C1)CCC2
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H]1CCC2)CN1CC(=O)N(c2c(C1=O)cccc2)C
• InChI: InChI=1S/C19H23N3O3/c1-20-16-8-3-2-7-15(16)19(25)21(11-17(20)23)12-18(24)22-10-13-5-4-6-14(22)9-13/h2-3,7-8,13-14H,4-6,9-12H2,1H3/t13-,14+/m1/s1
• InChIKey: ULDWELRSKRVRBQ-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[(1R,5S)-6-azabicyclo[3.2.1]octan-6-yl]-2-oxoethyl}-1-methyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione
• IUPAC传统名: 4-{2-[(1R,5S)-6-azabicyclo[3.2.1]octan-6-yl]-2-oxoethyl}-1-methyl-3H-1,4-benzodiazepine-2,5-dione
• 别名: 4-{2-[(1R*,5S*)-6-azabicyclo[3.2.1]oct-6-yl]-2-oxoethyl}-1-methyl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione

理论计算性质

JChem

• Acid pKa: 18.408941
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.43887833
• LogD (pH = 7.4): 0.43887833
• Log P: 0.43887833
• 摩尔折射率: 93.203 cm^3
• 极化性: 35.506233 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.66
• LOG S: -2.25
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 2