7-(cyclobutylmethyl)-2-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 327533
• 分子式: C21H36N4O2
• 平均质量: 376.53614
• 单一同位素质量: 376.28382641
• SMILES: C12(C(=O)N(CC3CCC3)CCC2)CN(C(=O)CN2CCN(CCC2)C)CC1
• Canonical SMILES: CN1CCCN(CC1)CC(=O)N1CCC2(C1)CCCN(C2=O)CC1CCC1
• InChI: InChI=1S/C21H36N4O2/c1-22-9-4-10-23(14-13-22)16-19(26)25-12-8-21(17-25)7-3-11-24(20(21)27)15-18-5-2-6-18/h18H,2-17H2,1H3
• InChIKey: CMEOSIHXQWPOTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclobutylmethyl)-2-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclobutylmethyl)-2-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclobutylmethyl)-2-[(4-methyl-1,4-diazepan-1-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.6256504
• LogD (pH = 7.4): -0.8849864
• Log P: 0.3926966
• 摩尔折射率: 107.7597 cm^3
• 极化性: 41.963768 Å^3
• 极化表面积: 47.1 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: 0
• Log P: 1.54
• LOG S: -3.26
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 4