3-(9H-fluoren-2-ylmethyl)-9-methoxy-10-(pyrrolidine-1-carbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-7-one

• ChemBase编号: 456652
• 分子式: C29H31N3O3
• 平均质量: 469.57474
• 单一同位素质量: 469.23654187
• SMILES: c1(c2n(c(=O)cc1OC)CCN(CC2)Cc1cc2c(c3c(C2)cccc3)cc1)C(=O)N1CCCC1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N1CCCC1)CCN(CC2)Cc1ccc2c(c1)Cc1c2cccc1
• InChI: InChI=1S/C29H31N3O3/c1-35-26-18-27(33)32-15-14-30(13-10-25(32)28(26)29(34)31-11-4-5-12-31)19-20-8-9-24-22(16-20)17-21-6-2-3-7-23(21)24/h2-3,6-9,16,18H,4-5,10-15,17,19H2,1H3
• InChIKey: PAAQZVNGVQUCCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(9H-fluoren-2-ylmethyl)-9-methoxy-10-(pyrrolidine-1-carbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-7-one
• IUPAC传统名: 3-(9H-fluoren-2-ylmethyl)-9-methoxy-10-(pyrrolidine-1-carbonyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepin-7-one
• 别名: 3-(9H-fluoren-2-ylmethyl)-9-methoxy-10-(1-pyrrolidinylcarbonyl)-2,3,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7(1H)-one

理论计算性质

JChem

• Acid pKa: 17.70931
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.50969195
• LogD (pH = 7.4): 2.211166
• Log P: 2.6782033
• 摩尔折射率: 140.1553 cm^3
• 极化性: 53.750217 Å^3
• 极化表面积: 53.09 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: 3.59
• LOG S: -4.62
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 3