1-(1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-3-carbonyl)-1,4-diazepan-5-one

• ChemBase编号: 500330
• 分子式: C24H29N5O2
• 平均质量: 419.51936
• 单一同位素质量: 419.23212519
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CC(C(=O)N2CCC(=O)NCC2)CCC1
• Canonical SMILES: O=C1NCCN(CC1)C(=O)C1CCCN(C1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C24H29N5O2/c30-21-11-14-28(15-12-25-21)24(31)18-8-5-13-29(16-18)23-19-9-4-10-20(19)26-22(27-23)17-6-2-1-3-7-17/h1-3,6-7,18H,4-5,8-16H2,(H,25,30)
• InChIKey: LNTCFNREGKOIBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-3-carbonyl)-1,4-diazepan-5-one
• IUPAC传统名: 1-(1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-3-carbonyl)-1,4-diazepan-5-one
• 别名: 1-{[1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3-piperidinyl]carbonyl}-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 14.153684
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5816162
• LogD (pH = 7.4): 2.9662182
• Log P: 2.9742222
• 摩尔折射率: 130.7103 cm^3
• 极化性: 45.804108 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.28
• LOG S: -3.88
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 3