1,9-dimethyl-4-[5-(1H-pyrazol-1-ylmethyl)furan-2-carbonyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 640075
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: N1(C(=O)c2oc(cc2)Cn2nccc2)CC2(N(CC1)C)CCN(C(=O)CC2)C
• Canonical SMILES: CN1CCC2(CCC1=O)CN(CCN2C)C(=O)c1ccc(o1)Cn1cccn1
• InChI: InChI=1S/C20H27N5O3/c1-22-11-8-20(7-6-18(22)26)15-24(13-12-23(20)2)19(27)17-5-4-16(28-17)14-25-10-3-9-21-25/h3-5,9-10H,6-8,11-15H2,1-2H3
• InChIKey: IKMVHORGMJNQBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,9-dimethyl-4-[5-(1H-pyrazol-1-ylmethyl)furan-2-carbonyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1,9-dimethyl-4-[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 1,9-dimethyl-4-[5-(1H-pyrazol-1-ylmethyl)-2-furoyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 0.24
• LOG S: -3.52
• 极化表面积: 74.82 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5

JChem

• LogD (pH = 5.5): -2.1159983
• LogD (pH = 7.4): -0.5278224
• Log P: -0.2330239
• 摩尔折射率: 116.3751 cm^3
• 极化性: 39.776768 Å^3
• 极化表面积: 74.82 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0