1-cyclopropyl-3-(2-methylphenyl)-3-{2-oxo-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl}pyrrolidine-2,5-dione

• ChemBase编号: 317531
• 分子式: C27H29N3O4
• 平均质量: 459.53686
• 单一同位素质量: 459.21580642
• SMILES: C1(C(=O)N(C(=O)C1)C1CC1)(CC(=O)N1C[C@H]2c3n(c(=O)ccc3)C[C@@H](C1)C2)c1c(C)cccc1
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)CC1(CC(=O)N(C1=O)C1CC1)c1ccccc1C
• InChI: InChI=1S/C27H29N3O4/c1-17-5-2-3-6-21(17)27(13-25(33)30(26(27)34)20-9-10-20)12-24(32)28-14-18-11-19(16-28)22-7-4-8-23(31)29(22)15-18/h2-8,18-20H,9-16H2,1H3
• InChIKey: WNVOICNEEPMADD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-3-(2-methylphenyl)-3-{2-oxo-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]ethyl}pyrrolidine-2,5-dione
• IUPAC传统名: 1-cyclopropyl-3-(2-methylphenyl)-3-{2-oxo-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]ethyl}pyrrolidine-2,5-dione
• 别名: 1-cyclopropyl-3-(2-methylphenyl)-3-{2-oxo-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl]ethyl}-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.569576
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1197557
• LogD (pH = 7.4): 1.1197562
• Log P: 1.1197562
• 摩尔折射率: 128.7179 cm^3
• 极化性: 48.511864 Å^3
• 极化表面积: 78.0 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: 4
• 质子供体: 0
• Log P: 1.34
• LOG S: -3.63
• 极化表面积: 79.69 Å^2
• 可自由旋转的化学键: 4