5-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}-1-ethyl-N-(furan-2-ylmethyl)-N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 589775
• 分子式: C27H41N5O3
• 平均质量: 483.64614
• 单一同位素质量: 483.3209402
• SMILES: c1(c2c(n(n1)CC)CCC(C2)N1CCC(N2C[C@@H](O[C@@H](C2)C)C)CC1)C(=O)N(Cc1occc1)C
• Canonical SMILES: CCn1nc(c2c1CCC(C2)N1CCC(CC1)N1C[C@H](C)O[C@@H](C1)C)C(=O)N(Cc1ccco1)C
• InChI: InChI=1S/C27H41N5O3/c1-5-32-25-9-8-22(30-12-10-21(11-13-30)31-16-19(2)35-20(3)17-31)15-24(25)26(28-32)27(33)29(4)18-23-7-6-14-34-23/h6-7,14,19-22H,5,8-13,15-18H2,1-4H3/t19-,20+,22?
• InChIKey: SNPJAZXLGASRCG-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-ethyl-N-(furan-2-ylmethyl)-N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}-1-ethyl-N-(furan-2-ylmethyl)-N-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-{4-[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]-1-piperidinyl}-1-ethyl-N-(2-furylmethyl)-N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.8182721
• LogD (pH = 7.4): 0.7977824
• Log P: 2.406308
• 摩尔折射率: 149.4865 cm^3
• 极化性: 52.754066 Å^3
• 极化表面积: 66.98 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: 7
• 质子供体: 0
• Log P: 2.17
• LOG S: -3.67
• 极化表面积: 66.98 Å^2
• 可自由旋转的化学键: 5