4-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 509802
• 分子式: C16H26ClN5O
• 平均质量: 339.86354
• 单一同位素质量: 339.18258816
• SMILES: C12(N(CCN(C1)CCn1ncc(c1)Cl)C)CCN(C(=O)CC2)C
• Canonical SMILES: Clc1cnn(c1)CCN1CCN(C2(C1)CCC(=O)N(CC2)C)C
• InChI: InChI=1S/C16H26ClN5O/c1-19-6-5-16(4-3-15(19)23)13-21(8-7-20(16)2)9-10-22-12-14(17)11-18-22/h11-12H,3-10,13H2,1-2H3
• InChIKey: OYCHEEYNHMDVSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-[2-(4-chloropyrazol-1-yl)ethyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.7367077
• LogD (pH = 7.4): -1.082035
• Log P: 0.386952
• 摩尔折射率: 103.4462 cm^3
• 极化性: 35.71882 Å^3
• 极化表面积: 44.61 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: 4
• 质子供体: 0
• Log P: 0.95
• LOG S: -2.49
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 3