2-(cyclopropylmethyl)-8-[2-(3-oxopiperazin-1-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 334650
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)CN1CC(=O)NCC1)CCC2)CC1CC1
• Canonical SMILES: O=C1NCCN(C1)CC(=O)N1CCCC2(C1)CCC(=O)N(C2)CC1CC1
• InChI: InChI=1S/C19H30N4O3/c24-16-11-21(9-7-20-16)12-18(26)22-8-1-5-19(13-22)6-4-17(25)23(14-19)10-15-2-3-15/h15H,1-14H2,(H,20,24)
• InChIKey: CZLOMXRPWMKNMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-8-[2-(3-oxopiperazin-1-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(cyclopropylmethyl)-8-[2-(3-oxopiperazin-1-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(cyclopropylmethyl)-8-[(3-oxopiperazin-1-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 14.230536
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2380259
• LogD (pH = 7.4): -1.1484878
• Log P: -1.1472179
• 摩尔折射率: 97.4729 cm^3
• 极化性: 38.00018 Å^3
• 极化表面积: 72.96 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: 4
• 质子供体: 1
• Log P: -0.45
• LOG S: -2.77
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 4