2-[2-(dimethylamino)ethyl]-9-(3-propyl-1H-pyrazole-4-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 670318
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)CCN(C)C)CC2)c(n[nH]c1)CCC
• Canonical SMILES: CCCc1n[nH]cc1C(=O)N1CCC2(CC1)CCC(=O)N(C2)CCN(C)C
• InChI: InChI=1S/C20H33N5O2/c1-4-5-17-16(14-21-22-17)19(27)24-10-8-20(9-11-24)7-6-18(26)25(15-20)13-12-23(2)3/h14H,4-13,15H2,1-3H3,(H,21,22)
• InChIKey: HTGONGISUWZODI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(dimethylamino)ethyl]-9-(3-propyl-1H-pyrazole-4-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(dimethylamino)ethyl]-9-(3-propyl-1H-pyrazole-4-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(dimethylamino)ethyl]-9-[(3-propyl-1H-pyrazol-4-yl)carbonyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 11.4734335
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0997412
• LogD (pH = 7.4): -0.3443155
• Log P: 0.75508475
• 摩尔折射率: 107.6178 cm^3
• 极化性: 40.650356 Å^3
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.83
• LOG S: -2.65
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 6