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

• ChemBase编号: 663602
• 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)CCOc4ccccc4)CC3)CCC2)cc(n[nH]1)C1CC1
• Canonical SMILES: O=C(N1CC[C@H]2[C@@H](C1)CCCN2C(=O)c1[nH]nc(c1)C1CC1)CCOc1ccccc1
• InChI: InChI=1S/C24H30N4O3/c29-23(11-14-31-19-6-2-1-3-7-19)27-13-10-22-18(16-27)5-4-12-28(22)24(30)21-15-20(25-26-21)17-8-9-17/h1-3,6-7,15,17-18,22H,4-5,8-14,16H2,(H,25,26)/t18-,22+/m1/s1
• InChIKey: OMOWGDDMINTLSB-GCJKJVERSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aS)-1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-decahydro-1,6-naphthyridin-6-yl]-3-phenoxypropan-1-one
• IUPAC传统名: 1-[(4aR,8aS)-1-(5-cyclopropyl-2H-pyrazole-3-carbonyl)-octahydro-1,6-naphthyridin-6-yl]-3-phenoxypropan-1-one
• 别名: (4aR*,8aS*)-1-[(3-cyclopropyl-1H-pyrazol-5-yl)carbonyl]-6-(3-phenoxypropanoyl)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): 1.8644488
• LogD (pH = 7.4): 1.8623642
• Log P: 1.8645658
• 摩尔折射率: 118.155 cm^3
• 极化性: 44.987373 Å^3
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.41
• LOG S: -5.44
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 6