9-(cyclopropylmethyl)-1-methyl-4-[2-(3-methyl-1H-pyrazol-1-yl)ethyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 779044
• 分子式: C20H33N5O
• 平均质量: 359.50892
• 单一同位素质量: 359.2685107
• SMILES: N1(C(=O)CCC2(N(CCN(C2)CCn2nc(cc2)C)C)CC1)CC1CC1
• Canonical SMILES: Cc1ccn(n1)CCN1CCN(C2(C1)CCC(=O)N(CC2)CC1CC1)C
• InChI: InChI=1S/C20H33N5O/c1-17-6-9-25(21-17)14-13-23-12-11-22(2)20(16-23)7-5-19(26)24(10-8-20)15-18-3-4-18/h6,9,18H,3-5,7-8,10-16H2,1-2H3
• InChIKey: XUACJWMXJXNJPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(cyclopropylmethyl)-1-methyl-4-[2-(3-methyl-1H-pyrazol-1-yl)ethyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-(cyclopropylmethyl)-1-methyl-4-[2-(3-methylpyrazol-1-yl)ethyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-(cyclopropylmethyl)-1-methyl-4-[2-(3-methyl-1H-pyrazol-1-yl)ethyl]-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): -2.4478343
• LogD (pH = 7.4): -0.8013312
• Log P: 0.69485474
• 摩尔折射率: 115.1749 cm^3
• 极化性: 40.357433 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.37
• LOG S: -2.99
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 5