3-[3-(dimethylamino)propyl]-8-[3-(propan-2-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 613545
• 分子式: C19H32N4O4
• 平均质量: 380.48178
• 单一同位素质量: 380.24235552
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)C1ON=C(C1)C(C)C)CC2)CCCN(C)C
• Canonical SMILES: CN(CCCN1CC2(OC1=O)CCN(CC2)C(=O)C1ON=C(C1)C(C)C)C
• InChI: InChI=1S/C19H32N4O4/c1-14(2)15-12-16(27-20-15)17(24)22-10-6-19(7-11-22)13-23(18(25)26-19)9-5-8-21(3)4/h14,16H,5-13H2,1-4H3
• InChIKey: ZIPANZMKKJSYIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(dimethylamino)propyl]-8-[3-(propan-2-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-[3-(dimethylamino)propyl]-8-(3-isopropyl-4,5-dihydro-1,2-oxazole-5-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-[3-(dimethylamino)propyl]-8-[(3-isopropyl-4,5-dihydroisoxazol-5-yl)carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 15.381661
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.6191955
• LogD (pH = 7.4): -1.182518
• Log P: 0.70977294
• 摩尔折射率: 101.437 cm^3
• 极化性: 39.644356 Å^3
• 极化表面积: 74.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.86
• LOG S: -3.56
• 极化表面积: 74.68 Å^2
• 可自由旋转的化学键: 6