1-methyl-4-{2-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-oxoethyl}-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione

• ChemBase编号: 626306
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: N1(C(=O)c2c(N(C(=O)C1)C)cccc2)CC(=O)N1C[C@H]2[C@@H](C1)[C@H]1O[C@@H]2CC1
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1)CN1CC(=O)N(c2c(C1=O)cccc2)C
• InChI: InChI=1S/C20H23N3O4/c1-21-15-5-3-2-4-12(15)20(26)23(10-18(21)24)11-19(25)22-8-13-14(9-22)17-7-6-16(13)27-17/h2-5,13-14,16-17H,6-11H2,1H3/t13-,14+,16+,17-
• InChIKey: NZKNZSAQMGWJJW-ULAZLLGUSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{2-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]-2-oxoethyl}-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione
• IUPAC传统名: 1-methyl-4-{2-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]-2-oxoethyl}-3H-1,4-benzodiazepine-2,5-dione
• 别名: 1-methyl-4-{2-[(1R*,2R*,6S*,7S*)-10-oxa-4-azatricyclo[5.2.1.0~2,6~]dec-4-yl]-2-oxoethyl}-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione

理论计算性质

JChem

• Acid pKa: 18.437965
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.77472895
• LogD (pH = 7.4): -0.77472895
• Log P: -0.77472895
• 摩尔折射率: 97.5651 cm^3
• 极化性: 37.345547 Å^3
• 极化表面积: 70.16 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: -0.82
• LOG S: -2.5
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 2