4-[3-(4-fluorophenyl)pyrrolidine-1-carbonyl]-1-{4-methyl-6H,7H,8H-cyclopenta[g]quinazolin-2-yl}piperidine

• ChemBase编号: 331972
• 分子式: C28H31FN4O
• 平均质量: 458.5703432
• 单一同位素质量: 458.24818985
• SMILES: c1(nc2c(c(n1)C)cc1c(c2)CCC1)N1CCC(C(=O)N2CC(c3ccc(cc3)F)CC2)CC1
• Canonical SMILES: Fc1ccc(cc1)C1CCN(C1)C(=O)C1CCN(CC1)c1nc(C)c2c(n1)cc1c(c2)CCC1
• InChI: InChI=1S/C28H31FN4O/c1-18-25-15-21-3-2-4-22(21)16-26(25)31-28(30-18)32-12-9-20(10-13-32)27(34)33-14-11-23(17-33)19-5-7-24(29)8-6-19/h5-8,15-16,20,23H,2-4,9-14,17H2,1H3
• InChIKey: MSYDZAKHOWCSDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(4-fluorophenyl)pyrrolidine-1-carbonyl]-1-{4-methyl-6H,7H,8H-cyclopenta[g]quinazolin-2-yl}piperidine
• IUPAC传统名: 4-[3-(4-fluorophenyl)pyrrolidine-1-carbonyl]-1-{4-methyl-6H,7H,8H-cyclopenta[g]quinazolin-2-yl}piperidine
• 别名: 2-(4-{[3-(4-fluorophenyl)-1-pyrrolidinyl]carbonyl}-1-piperidinyl)-4-methyl-7,8-dihydro-6H-cyclopenta[g]quinazoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.941567
• LogD (pH = 7.4): 5.109115
• Log P: 5.1117444
• 摩尔折射率: 132.9693 cm^3
• 极化性: 50.993584 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.48
• LOG S: -8.8
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3