1-{3,9-diazaspiro[5.6]dodecan-9-yl}-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 844321
• 分子式: C18H30N4O
• 平均质量: 318.457
• 单一同位素质量: 318.2419616
• SMILES: c1(c([nH]nc1C)C)CCC(=O)N1CCC2(CCC1)CCNCC2
• Canonical SMILES: O=C(N1CCCC2(CC1)CCNCC2)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C18H30N4O/c1-14-16(15(2)21-20-14)4-5-17(23)22-12-3-6-18(9-13-22)7-10-19-11-8-18/h19H,3-13H2,1-2H3,(H,20,21)
• InChIKey: NNRUOWAUIREXRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3,9-diazaspiro[5.6]dodecan-9-yl}-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-{3,9-diazaspiro[5.6]dodecan-9-yl}-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one
• 别名: 9-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-3,9-diazaspiro[5.6]dodecane

理论计算性质

JChem

• Acid pKa: 15.194402
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.1612277
• LogD (pH = 7.4): -1.6846883
• Log P: 1.0731446
• 摩尔折射率: 94.0077 cm^3
• 极化性: 35.875324 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 2.16
• LOG S: -3.37
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 3