methyl (2S)-2-[(1-{4-methyl-6H,7H,8H-cyclopenta[g]quinazolin-2-yl}piperidin-4-yl)formamido]-2-phenylacetate

• ChemBase编号: 724875
• 分子式: C27H30N4O3
• 平均质量: 458.5521
• 单一同位素质量: 458.23179084
• SMILES: c1(nc2c(c(n1)C)cc1c(c2)CCC1)N1CCC(C(=O)N[C@H](C(=O)OC)c2ccccc2)CC1
• Canonical SMILES: COC(=O)[C@H](c1ccccc1)NC(=O)C1CCN(CC1)c1nc(C)c2c(n1)cc1c(c2)CCC1
• InChI: InChI=1S/C27H30N4O3/c1-17-22-15-20-9-6-10-21(20)16-23(22)29-27(28-17)31-13-11-19(12-14-31)25(32)30-24(26(33)34-2)18-7-4-3-5-8-18/h3-5,7-8,15-16,19,24H,6,9-14H2,1-2H3,(H,30,32)/t24-/m0/s1
• InChIKey: GTMBUEXHJQQWOJ-DEOSSOPVSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-[(1-{4-methyl-6H,7H,8H-cyclopenta[g]quinazolin-2-yl}piperidin-4-yl)formamido]-2-phenylacetate
• IUPAC传统名: methyl (2S)-2-[(1-{4-methyl-6H,7H,8H-cyclopenta[g]quinazolin-2-yl}piperidin-4-yl)formamido]-2-phenylacetate
• 别名: methyl (2S)-({[1-(4-methyl-7,8-dihydro-6H-cyclopenta[g]quinazolin-2-yl)-4-piperidinyl]carbonyl}amino)(phenyl)acetate

理论计算性质

JChem

• Acid pKa: 11.909366
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.2309217
• LogD (pH = 7.4): 4.3984575
• Log P: 4.401099
• 摩尔折射率: 130.9602 cm^3
• 极化性: 50.993423 Å^3
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.28
• LOG S: -7.75
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 5