4-{4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-1H-1,2,3-triazol-1-yl}-1-{spiro[2.3]hexane-1-carbonyl}piperidine

• ChemBase编号: 835733
• 分子式: C21H33N5O
• 平均质量: 371.51962
• 单一同位素质量: 371.2685107
• SMILES: C1(C2(C1)CCC2)C(=O)N1CCC(n2nnc(c2)CN2C(CCC2)(C)C)CC1
• Canonical SMILES: O=C(C1CC21CCC2)N1CCC(CC1)n1nnc(c1)CN1CCCC1(C)C
• InChI: InChI=1S/C21H33N5O/c1-20(2)7-4-10-25(20)14-16-15-26(23-22-16)17-5-11-24(12-6-17)19(27)18-13-21(18)8-3-9-21/h15,17-18H,3-14H2,1-2H3
• InChIKey: UXEBQHKTSGUTOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-1H-1,2,3-triazol-1-yl}-1-{spiro[2.3]hexane-1-carbonyl}piperidine
• IUPAC传统名: 4-{4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-1,2,3-triazol-1-yl}-1-{spiro[2.3]hexane-1-carbonyl}piperidine
• 别名: 4-{4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-1H-1,2,3-triazol-1-yl}-1-(spiro[2.3]hex-1-ylcarbonyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.54914385
• LogD (pH = 7.4): 1.1861508
• Log P: 1.7474536
• 摩尔折射率: 116.8809 cm^3
• 极化性: 41.0676 Å^3
• 极化表面积: 54.26 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: 0.86
• LOG S: -2.64
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4