4-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 537563
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: c1(c(n(nc1)C)C1CC1)CN1CC2(N(CC1)C)CCN(C(=O)CC2)C
• Canonical SMILES: CN1CCC2(CCC1=O)CN(CCN2C)Cc1cnn(c1C1CC1)C
• InChI: InChI=1S/C19H31N5O/c1-21-9-8-19(7-6-17(21)25)14-24(11-10-22(19)2)13-16-12-20-23(3)18(16)15-4-5-15/h12,15H,4-11,13-14H2,1-3H3
• InChIKey: NCMHTGVJYKMKKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-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): -2.7937233
• LogD (pH = 7.4): -1.1363994
• Log P: 0.32899022
• 摩尔折射率: 111.5081 cm^3
• 极化性: 38.51269 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: 0.28
• LOG S: -3.27
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 3