(2S)-1-(1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-4-carbonyl)pyrrolidine-2-carboxamide

• ChemBase编号: 563719
• 分子式: C24H29N5O2
• 平均质量: 419.51936
• 单一同位素质量: 419.23212519
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCC(C(=O)N2[C@H](C(=O)N)CCC2)CC1
• Canonical SMILES: NC(=O)[C@@H]1CCCN1C(=O)C1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C24H29N5O2/c25-21(30)20-10-5-13-29(20)24(31)17-11-14-28(15-12-17)23-18-8-4-9-19(18)26-22(27-23)16-6-2-1-3-7-16/h1-3,6-7,17,20H,4-5,8-15H2,(H2,25,30)/t20-/m0/s1
• InChIKey: XFWOQFXMWZCVRE-FQEVSTJZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.713992
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.728929
• LogD (pH = 7.4): 3.1171057
• Log P: 3.1252263
• 摩尔折射率: 130.5235 cm^3
• 极化性: 45.80412 Å^3
• 极化表面积: 92.42 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: 1
• Log P: 2.35
• LOG S: -4.63
• 极化表面积: 92.42 Å^2
• 可自由旋转的化学键: 4