2-(2-methoxyethyl)-8-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 836349
• 分子式: C20H36N4O3
• 平均质量: 380.52484
• 单一同位素质量: 380.27874103
• SMILES: N1(C(=O)CN2CCN(CCC2)C)CC2(CN(C(=O)CC2)CCOC)CCC1
• Canonical SMILES: COCCN1CC2(CCCN(C2)C(=O)CN2CCCN(CC2)C)CCC1=O
• InChI: InChI=1S/C20H36N4O3/c1-21-8-4-9-22(12-11-21)15-19(26)23-10-3-6-20(16-23)7-5-18(25)24(17-20)13-14-27-2/h3-17H2,1-2H3
• InChIKey: WRLVGHFNJFFJJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyethyl)-8-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-methoxyethyl)-8-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-methoxyethyl)-8-[(4-methyl-1,4-diazepan-1-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.7953606
• LogD (pH = 7.4): -2.0552485
• Log P: -0.7908831
• 摩尔折射率: 106.6554 cm^3
• 极化性: 41.55312 Å^3
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.35
• LOG S: -3.58
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 5