5-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}-1-propyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazole

• ChemBase编号: 860368
• 分子式: C26H43N5O2S
• 平均质量: 489.71692
• 单一同位素质量: 489.31374664
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)N1CCC(N2C[C@@H](O[C@@H](C2)C)C)CC1)C(=O)N1CCSCC1
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)N1CCC(CC1)N1C[C@H](C)O[C@@H](C1)C)C(=O)N1CCSCC1
• InChI: InChI=1S/C26H43N5O2S/c1-4-9-31-24-6-5-22(16-23(24)25(27-31)26(32)29-12-14-34-15-13-29)28-10-7-21(8-11-28)30-17-19(2)33-20(3)18-30/h19-22H,4-18H2,1-3H3/t19-,20+,22?
• InChIKey: DXKWZSPPRNBUQO-RLAPIPATSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}-1-propyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 5-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}-1-propyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazole
• 别名: 5-{4-[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]-1-piperidinyl}-1-propyl-3-(4-thiomorpholinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7192193
• LogD (pH = 7.4): 0.89683
• Log P: 2.5052693
• 摩尔折射率: 152.3671 cm^3
• 极化性: 54.150795 Å^3
• 极化表面积: 53.84 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: 6
• 质子供体: 0
• Log P: 2.24
• LOG S: -4.51
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 3