8-[2-(5-amino-3-methyl-1H-pyrazol-1-yl)acetyl]-2-(cyclopropylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 314819
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: n1(c(cc(n1)C)N)CC(=O)N1CC2(CN(C(=O)CC2)CC2CC2)CCC1
• Canonical SMILES: O=C(N1CCCC2(C1)CCC(=O)N(C2)CC1CC1)Cn1nc(cc1N)C
• InChI: InChI=1S/C19H29N5O2/c1-14-9-16(20)24(21-14)11-18(26)22-8-2-6-19(12-22)7-5-17(25)23(13-19)10-15-3-4-15/h9,15H,2-8,10-13,20H2,1H3
• InChIKey: OKXRUEFFCVFKDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(5-amino-3-methyl-1H-pyrazol-1-yl)acetyl]-2-(cyclopropylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[2-(5-amino-3-methylpyrazol-1-yl)acetyl]-2-(cyclopropylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(5-amino-3-methyl-1H-pyrazol-1-yl)acetyl]-2-(cyclopropylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.29058507
• LogD (pH = 7.4): -0.26803324
• Log P: -0.267738
• 摩尔折射率: 110.1569 cm^3
• 极化性: 37.91549 Å^3
• 极化表面积: 84.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.89
• LOG S: -2.58
• 极化表面积: 84.46 Å^2
• 可自由旋转的化学键: 4