1-[(4aR,8aR)-1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-decahydro-1,6-naphthyridin-6-yl]-2-(2-methoxyphenyl)ethan-1-one

• ChemBase编号: 691017
• 分子式: C24H30N4O3
• 平均质量: 422.52
• 单一同位素质量: 422.23179084
• SMILES: c1(C(=O)N2[C@H]3[C@@H](CN(C(=O)Cc4c(OC)cccc4)CC3)CCC2)cc(n[nH]1)C1CC1
• Canonical SMILES: COc1ccccc1CC(=O)N1CC[C@@H]2[C@@H](C1)CCCN2C(=O)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C24H30N4O3/c1-31-22-7-3-2-5-17(22)13-23(29)27-12-10-21-18(15-27)6-4-11-28(21)24(30)20-14-19(25-26-20)16-8-9-16/h2-3,5,7,14,16,18,21H,4,6,8-13,15H2,1H3,(H,25,26)/t18-,21-/m1/s1
• InChIKey: ZWWNSXDEHIYXKZ-WIYYLYMNSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aR)-1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-decahydro-1,6-naphthyridin-6-yl]-2-(2-methoxyphenyl)ethan-1-one
• IUPAC传统名: 1-[(4aR,8aR)-1-(5-cyclopropyl-2H-pyrazole-3-carbonyl)-octahydro-1,6-naphthyridin-6-yl]-2-(2-methoxyphenyl)ethanone
• 别名: (4aR*,8aR*)-1-[(3-cyclopropyl-1H-pyrazol-5-yl)carbonyl]-6-[(2-methoxyphenyl)acetyl]decahydro-1,6-naphthyridine

理论计算性质

JChem

• Acid pKa: 9.683335
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.787201
• LogD (pH = 7.4): 1.7851163
• Log P: 1.7873181
• 摩尔折射率: 118.6786 cm^3
• 极化性: 44.98381 Å^3
• 极化表面积: 78.53 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: 4
• 质子供体: 1
• Log P: 1.61
• LOG S: -5.38
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 4