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

• ChemBase编号: 715345
• 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)Cc2cn(nc2)CC)C)CC1)CC1CC1
• Canonical SMILES: CCn1ncc(c1)CN1CCN(C2(C1)CCC(=O)N(CC2)CC1CC1)C
• InChI: InChI=1S/C20H33N5O/c1-3-25-15-18(12-21-25)13-23-11-10-22(2)20(16-23)7-6-19(26)24(9-8-20)14-17-4-5-17/h12,15,17H,3-11,13-14,16H2,1-2H3
• InChIKey: KDQFWGIUYCSUQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(cyclopropylmethyl)-4-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-(cyclopropylmethyl)-4-[(1-ethylpyrazol-4-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-(cyclopropylmethyl)-4-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1-methyl-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): -2.197917
• LogD (pH = 7.4): -0.49800152
• Log P: 0.8430448
• 摩尔折射率: 115.8556 cm^3
• 极化性: 40.433575 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: 0.66
• LOG S: -2.38
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 5