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

• ChemBase编号: 761001
• 分子式: C17H30N4O2
• 平均质量: 322.4457
• 单一同位素质量: 322.23687622
• SMILES: C12(C(=O)N(CCC2)C)CN(C(=O)CN2CCN(CCC2)C)CC1
• Canonical SMILES: CN1CCCN(CC1)CC(=O)N1CCC2(C1)CCCN(C2=O)C
• InChI: InChI=1S/C17H30N4O2/c1-18-7-4-9-20(12-11-18)13-15(22)21-10-6-17(14-21)5-3-8-19(2)16(17)23/h3-14H2,1-2H3
• InChIKey: QGDRGNWHWDWPAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-2-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-methyl-2-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-methyl-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): -3.8507953
• LogD (pH = 7.4): -2.1101322
• Log P: -0.8324494
• 摩尔折射率: 91.2167 cm^3
• 极化性: 35.331074 Å^3
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.08
• LOG S: -2.93
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 2