4-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-1-methyl-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 772199
• 分子式: C20H31N5O
• 平均质量: 357.49304
• 单一同位素质量: 357.25286064
• SMILES: n1c(cc([nH]1)CN1CC2(N(CC1)C)CCN(C(=O)CC2)CC=C)C1CC1
• Canonical SMILES: C=CCN1CCC2(CCC1=O)CN(CCN2C)Cc1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C20H31N5O/c1-3-9-25-10-8-20(7-6-19(25)26)15-24(12-11-23(20)2)14-17-13-18(22-21-17)16-4-5-16/h3,13,16H,1,4-12,14-15H2,2H3,(H,21,22)
• InChIKey: PHZFAIHQCHOKSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-1-methyl-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-[(5-cyclopropyl-2H-pyrazol-3-yl)methyl]-1-methyl-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-allyl-4-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.449948
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8885525
• LogD (pH = 7.4): -0.18533322
• Log P: 1.1444008
• 摩尔折射率: 104.9799 cm^3
• 极化性: 40.192863 Å^3
• 极化表面积: 55.47 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: 1
• Log P: 1.26
• LOG S: -2.88
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 5