8-(1-aminocyclopropanecarbonyl)-3-{3-[methyl(2-methylpropyl)amino]propyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 330989
• 分子式: C19H34N4O3
• 平均质量: 366.49826
• 单一同位素质量: 366.26309097
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)C1(CC1)N)CC2)CCCN(CC(C)C)C
• Canonical SMILES: CC(CN(CCCN1CC2(OC1=O)CCN(CC2)C(=O)C1(N)CC1)C)C
• InChI: InChI=1S/C19H34N4O3/c1-15(2)13-21(3)9-4-10-23-14-18(26-17(23)25)7-11-22(12-8-18)16(24)19(20)5-6-19/h15H,4-14,20H2,1-3H3
• InChIKey: HVTLAZVTBBTZSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1-aminocyclopropanecarbonyl)-3-{3-[methyl(2-methylpropyl)amino]propyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(1-aminocyclopropanecarbonyl)-3-{3-[methyl(2-methylpropyl)amino]propyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(1-aminocyclopropyl)carbonyl]-3-{3-[isobutyl(methyl)amino]propyl}-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: 1
• LogD (pH = 5.5): -5.909633
• LogD (pH = 7.4): -3.3766005
• Log P: 0.13478845
• 摩尔折射率: 100.7652 cm^3
• 极化性: 39.715435 Å^3
• 极化表面积: 79.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.85
• LOG S: -2.6
• 极化表面积: 79.11 Å^2
• 可自由旋转的化学键: 7