1-methyl-4-{2-[(1S,6R)-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-oxoethyl}-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione

• ChemBase编号: 405898
• 分子式: C20H24N4O4
• 平均质量: 384.42896
• 单一同位素质量: 384.17975527
• SMILES: N1(C(=O)c2c(N(C(=O)C1)C)cccc2)CC(=O)N1[C@H]2CC(=O)N(C[C@@H]1CC2)C
• Canonical SMILES: O=C(N1[C@H]2CC[C@@H]1CC(=O)N(C2)C)CN1CC(=O)N(c2c(C1=O)cccc2)C
• InChI: InChI=1S/C20H24N4O4/c1-21-10-14-8-7-13(9-17(21)25)24(14)19(27)12-23-11-18(26)22(2)16-6-4-3-5-15(16)20(23)28/h3-6,13-14H,7-12H2,1-2H3/t13-,14+/m1/s1
• InChIKey: CIZWFNLVBCSIFV-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{2-[(1S,6R)-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-oxoethyl}-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione
• IUPAC传统名: 1-methyl-4-{2-[(1S,6R)-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-oxoethyl}-3H-1,4-benzodiazepine-2,5-dione
• 别名: 1-methyl-4-{2-[(1S*,6R*)-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]non-9-yl]-2-oxoethyl}-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione

理论计算性质

JChem

• Acid pKa: 18.36001
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0980513
• LogD (pH = 7.4): -1.0980512
• Log P: -1.0980512
• 摩尔折射率: 101.3618 cm^3
• 极化性: 38.604862 Å^3
• 极化表面积: 81.24 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: 0
• Log P: -1.04
• LOG S: -2.42
• 极化表面积: 81.24 Å^2
• 可自由旋转的化学键: 2