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

• ChemBase编号: 719256
• 分子式: C19H29N3O4
• 平均质量: 363.45126
• 单一同位素质量: 363.21580642
• SMILES: c1(noc(c1)C(C)C)C(=O)N1CCC2(OC(=O)N(C2)C(CCC)C)CC1
• Canonical SMILES: CCCC(N1CC2(OC1=O)CCN(CC2)C(=O)c1noc(c1)C(C)C)C
• InChI: InChI=1S/C19H29N3O4/c1-5-6-14(4)22-12-19(25-18(22)24)7-9-21(10-8-19)17(23)15-11-16(13(2)3)26-20-15/h11,13-14H,5-10,12H2,1-4H3
• InChIKey: MBLRIFMQRNGGNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(pentan-2-yl)-8-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(5-isopropyl-1,2-oxazole-3-carbonyl)-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(5-isopropylisoxazol-3-yl)carbonyl]-3-(1-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4743998
• LogD (pH = 7.4): 2.4743998
• Log P: 2.4743998
• 摩尔折射率: 97.704 cm^3
• 极化性: 37.209892 Å^3
• 极化表面积: 75.88 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: 1.82
• LOG S: -3.4
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 5