1-methyl-4-(pyrrolidin-3-ylmethyl)-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione

• ChemBase编号: 365316
• 分子式: C15H19N3O2
• 平均质量: 273.33026
• 单一同位素质量: 273.14772686
• SMILES: N1(C(=O)c2c(N(C(=O)C1)C)cccc2)CC1CNCC1
• Canonical SMILES: O=C1CN(CC2CNCC2)C(=O)c2c(N1C)cccc2
• InChI: InChI=1S/C15H19N3O2/c1-17-13-5-3-2-4-12(13)15(20)18(10-14(17)19)9-11-6-7-16-8-11/h2-5,11,16H,6-10H2,1H3
• InChIKey: NQHGSJZKODWQAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-(pyrrolidin-3-ylmethyl)-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione
• IUPAC传统名: 1-methyl-4-(pyrrolidin-3-ylmethyl)-3H-1,4-benzodiazepine-2,5-dione
• 别名: 1-methyl-4-(pyrrolidin-3-ylmethyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.4646559
• LogD (pH = 7.4): -3.350089
• Log P: -0.2243093
• 摩尔折射率: 76.6242 cm^3
• 极化性: 29.164505 Å^3
• 极化表面积: 52.65 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: 1
• Log P: -0.83
• LOG S: -1.79
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2