(1S,5R)-6-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 507704
• 分子式: C21H34N4O2
• 平均质量: 374.52026
• 单一同位素质量: 374.26817635
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)C2CCOCC2)n(nc(c1)C(C)C)CC
• Canonical SMILES: CCn1nc(cc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1)C(C)C
• InChI: InChI=1S/C21H34N4O2/c1-4-25-20(11-19(22-25)15(2)3)21(26)24-13-16-5-6-18(24)14-23(12-16)17-7-9-27-10-8-17/h11,15-18H,4-10,12-14H2,1-3H3/t16-,18+/m0/s1
• InChIKey: KMVBJZRNYZLXFY-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(2-ethyl-5-isopropylpyrazole-3-carbonyl)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(1-ethyl-3-isopropyl-1H-pyrazol-5-yl)carbonyl]-3-(tetrahydro-2H-pyran-4-yl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5776327
• LogD (pH = 7.4): -0.11619261
• Log P: 1.7291915
• 摩尔折射率: 118.5992 cm^3
• 极化性: 41.159164 Å^3
• 极化表面积: 50.6 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: 4
• 质子供体: 0
• Log P: 2.61
• LOG S: -4.16
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4