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

• ChemBase编号: 408497
• 分子式: C25H32N4O2
• 平均质量: 420.54718
• 单一同位素质量: 420.25252628
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCC(C(=O)N2C[C@@H](O[C@@H](C2)C)C)CC1
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)C1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C25H32N4O2/c1-17-15-29(16-18(2)31-17)25(30)20-11-13-28(14-12-20)24-21-9-6-10-22(21)26-23(27-24)19-7-4-3-5-8-19/h3-5,7-8,17-18,20H,6,9-16H2,1-2H3/t17-,18+
• InChIKey: KMPCTHHGZNNYSH-HDICACEKSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-2,6-dimethyl-4-(1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-4-carbonyl)morpholine
• IUPAC传统名: (2R,6S)-2,6-dimethyl-4-(1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-4-carbonyl)morpholine
• 别名: 4-(4-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}-1-piperidinyl)-2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.9757833
• LogD (pH = 7.4): 4.3634577
• Log P: 4.3715715
• 摩尔折射率: 133.2425 cm^3
• 极化性: 47.128853 Å^3
• 极化表面积: 58.56 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: 0
• Log P: 3.8
• LOG S: -5.45
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3