8-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 787564
• 分子式: C20H36N4O3
• 平均质量: 380.52484
• 单一同位素质量: 380.27874103
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)CN1CCN(CCC1)C)CC2)C(CCC)C
• Canonical SMILES: CCCC(N1CC2(OC1=O)CCN(CC2)C(=O)CN1CCCN(CC1)C)C
• InChI: InChI=1S/C20H36N4O3/c1-4-6-17(2)24-16-20(27-19(24)26)7-11-23(12-8-20)18(25)15-22-10-5-9-21(3)13-14-22/h17H,4-16H2,1-3H3
• InChIKey: MLKRZZGRERSPAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-(1-methylbutyl)-8-[(4-methyl-1,4-diazepan-1-yl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.4479632
• LogD (pH = 7.4): -0.70706433
• Log P: 0.58135104
• 摩尔折射率: 106.1627 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: 2.19
• LOG S: -3.85
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 5