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

• ChemBase编号: 785317
• 分子式: C26H43N5O2
• 平均质量: 457.65192
• 单一同位素质量: 457.34167564
• SMILES: c1(c2c(n(n1)C)CCC(C2)N1CCC(N2C[C@@H](O[C@@H](C2)C)C)CC1)C(=O)N1CCCCCC1
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1CCN(CC1)C1CCc2c(C1)c(nn2C)C(=O)N1CCCCCC1
• InChI: InChI=1S/C26H43N5O2/c1-19-17-31(18-20(2)33-19)21-10-14-29(15-11-21)22-8-9-24-23(16-22)25(27-28(24)3)26(32)30-12-6-4-5-7-13-30/h19-22H,4-18H2,1-3H3/t19-,20+,22?
• InChIKey: RWXGLYVARADKGM-RLAPIPATSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azepane-1-carbonyl)-5-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}-1-methyl-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 3-(azepane-1-carbonyl)-5-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}-1-methyl-4,5,6,7-tetrahydroindazole
• 别名: 3-(1-azepanylcarbonyl)-5-{4-[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]-1-piperidinyl}-1-methyl-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): -1.6661725
• LogD (pH = 7.4): 0.94995517
• Log P: 2.559715
• 摩尔折射率: 144.4774 cm^3
• 极化性: 51.086998 Å^3
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.71
• LOG S: -3.81
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 3