11-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane

• ChemBase编号: 708132
• 分子式: C18H29N5O
• 平均质量: 331.45576
• 单一同位素质量: 331.23721057
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CC2(N(CCC1)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCCN2C)C(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C18H29N5O/c1-21-11-7-18(8-12-21)13-23(10-4-9-22(18)2)17(24)16-14-5-3-6-15(14)19-20-16/h3-13H2,1-2H3,(H,19,20)
• InChIKey: SBUDUFZOQZGKTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane
• IUPAC传统名: 11-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane
• 别名: 3,7-dimethyl-11-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)-3,7,11-triazaspiro[5.6]dodecane

理论计算性质

JChem

• Acid pKa: 13.939666
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.8546548
• LogD (pH = 7.4): -1.2111226
• Log P: 0.59070593
• 摩尔折射率: 97.4141 cm^3
• 极化性: 36.473232 Å^3
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.7
• LOG S: -2.21
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 1