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

• ChemBase编号: 555849
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: N1(C(=O)c2c(N(C(=O)C1)C)cccc2)CC(=O)N1C[C@@H]2CC[C@H]1CNC2
• Canonical SMILES: O=C(N1C[C@H]2CNC[C@@H]1CC2)CN1CC(=O)N(c2c(C1=O)cccc2)C
• InChI: InChI=1S/C19H24N4O3/c1-21-16-5-3-2-4-15(16)19(26)22(11-17(21)24)12-18(25)23-10-13-6-7-14(23)9-20-8-13/h2-5,13-14,20H,6-12H2,1H3/t13-,14+/m1/s1
• InChIKey: UEQYLTJQZWEOML-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[(1R,5S)-3,6-diazabicyclo[3.2.2]nonan-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)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl}-1-methyl-3H-1,4-benzodiazepine-2,5-dione
• 别名: 4-{2-[(1R*,5S*)-3,6-diazabicyclo[3.2.2]non-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: 18.395811
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.7417536
• LogD (pH = 7.4): -2.1826708
• Log P: -0.7731057
• 摩尔折射率: 96.6266 cm^3
• 极化性: 37.035583 Å^3
• 极化表面积: 72.96 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: 4
• 质子供体: 1
• Log P: -0.45
• LOG S: -2.72
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 2