(2R,6S)-4-(1-{1-[4-(3-methoxyphenyl)pyrimidin-2-yl]-5-methyl-1H-pyrazole-4-carbonyl}piperidin-4-yl)-2,6-dimethylmorpholine

• ChemBase编号: 680407
• 分子式: C27H34N6O3
• 平均质量: 490.59726
• 单一同位素质量: 490.26923898
• SMILES: c1(c(n(c2nc(c3cc(OC)ccc3)ccn2)nc1)C)C(=O)N1CCC(N2C[C@@H](O[C@@H](C2)C)C)CC1
• Canonical SMILES: COc1cccc(c1)c1ccnc(n1)n1ncc(c1C)C(=O)N1CCC(CC1)N1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C27H34N6O3/c1-18-16-32(17-19(2)36-18)22-9-12-31(13-10-22)26(34)24-15-29-33(20(24)3)27-28-11-8-25(30-27)21-6-5-7-23(14-21)35-4/h5-8,11,14-15,18-19,22H,9-10,12-13,16-17H2,1-4H3/t18-,19+
• InChIKey: RVBCMOLAECTHRK-KDURUIRLSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-4-(1-{1-[4-(3-methoxyphenyl)pyrimidin-2-yl]-5-methyl-1H-pyrazole-4-carbonyl}piperidin-4-yl)-2,6-dimethylmorpholine
• IUPAC传统名: (2R,6S)-4-(1-{1-[4-(3-methoxyphenyl)pyrimidin-2-yl]-5-methylpyrazole-4-carbonyl}piperidin-4-yl)-2,6-dimethylmorpholine
• 别名: (2R*,6S*)-4-[1-({1-[4-(3-methoxyphenyl)-2-pyrimidinyl]-5-methyl-1H-pyrazol-4-yl}carbonyl)-4-piperidinyl]-2,6-dimethylmorpholine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.40605286
• LogD (pH = 7.4): 2.1644719
• Log P: 2.828754
• 摩尔折射率: 139.6421 cm^3
• 极化性: 54.0435 Å^3
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.52
• LOG S: -4.44
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 4