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

• ChemBase编号: 447723
• 分子式: C19H34N4O2
• 平均质量: 350.49886
• 单一同位素质量: 350.26817635
• SMILES: C12(C(=O)N(CCC2)CCC)CN(C(=O)CN2CCN(CCC2)C)CC1
• Canonical SMILES: CCCN1CCCC2(C1=O)CCN(C2)C(=O)CN1CCCN(CC1)C
• InChI: InChI=1S/C19H34N4O2/c1-3-8-22-11-4-6-19(18(22)25)7-12-23(16-19)17(24)15-21-10-5-9-20(2)13-14-21/h3-16H2,1-2H3
• InChIKey: QVXOELNKOLZVDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]-7-propyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]-7-propyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(4-methyl-1,4-diazepan-1-yl)acetyl]-7-propyl-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): -2.9714653
• LogD (pH = 7.4): -1.2308019
• Log P: 0.046881
• 摩尔折射率: 100.4893 cm^3
• 极化性: 39.00971 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: 1.14
• LOG S: -2.73
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 4