1-{4-[(4aR,8aS)-1-[1-(4-chlorophenyl)cyclobutanecarbonyl]-decahydro-1,6-naphthyridine-6-carbonyl]thiophen-2-yl}ethan-1-one

• ChemBase编号: 788900
• 分子式: C26H29ClN2O3S
• 平均质量: 485.03806
• 单一同位素质量: 484.15874148
• SMILES: c1(C(=O)N2C[C@@H]3[C@@H](N(C(=O)C4(c5ccc(cc5)Cl)CCC4)CCC3)CC2)cc(sc1)C(=O)C
• Canonical SMILES: Clc1ccc(cc1)C1(CCC1)C(=O)N1CCC[C@H]2[C@@H]1CCN(C2)C(=O)c1csc(c1)C(=O)C
• InChI: InChI=1S/C26H29ClN2O3S/c1-17(30)23-14-19(16-33-23)24(31)28-13-9-22-18(15-28)4-2-12-29(22)25(32)26(10-3-11-26)20-5-7-21(27)8-6-20/h5-8,14,16,18,22H,2-4,9-13,15H2,1H3/t18-,22+/m1/s1
• InChIKey: QOOMDEMEIXYIOW-GCJKJVERSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(4aR,8aS)-1-[1-(4-chlorophenyl)cyclobutanecarbonyl]-decahydro-1,6-naphthyridine-6-carbonyl]thiophen-2-yl}ethan-1-one
• IUPAC传统名: 1-{4-[(4aR,8aS)-1-[1-(4-chlorophenyl)cyclobutanecarbonyl]-octahydro-1,6-naphthyridine-6-carbonyl]thiophen-2-yl}ethanone
• 别名: 1-(4-{[(4aR*,8aS*)-1-{[1-(4-chlorophenyl)cyclobutyl]carbonyl}octahydro-1,6-naphthyridin-6(2H)-yl]carbonyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.763549
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9640536
• LogD (pH = 7.4): 3.9640548
• Log P: 3.9640548
• 摩尔折射率: 130.6316 cm^3
• 极化性: 50.029053 Å^3
• 极化表面积: 57.69 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: 3
• 质子供体: 0
• Log P: 3.28
• LOG S: -5.52
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4