2-[3-(1H-imidazol-1-yl)propyl]-9-[(3-methyl-1,2-oxazol-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 828292
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1onc(c1)C)CC2)CCCn1cncc1
• Canonical SMILES: Cc1noc(c1)CN1CCC2(CC1)CCC(=O)N(C2)CCCn1ccnc1
• InChI: InChI=1S/C20H29N5O2/c1-17-13-18(27-22-17)14-23-10-5-20(6-11-23)4-3-19(26)25(15-20)9-2-8-24-12-7-21-16-24/h7,12-13,16H,2-6,8-11,14-15H2,1H3
• InChIKey: ZGLAEOWKQOIRLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(1H-imidazol-1-yl)propyl]-9-[(3-methyl-1,2-oxazol-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[3-(imidazol-1-yl)propyl]-9-[(3-methyl-1,2-oxazol-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[3-(1H-imidazol-1-yl)propyl]-9-[(3-methylisoxazol-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.9318538
• LogD (pH = 7.4): -0.69468457
• Log P: 0.18198927
• 摩尔折射率: 104.4797 cm^3
• 极化性: 39.71076 Å^3
• 极化表面积: 67.4 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: 5
• 质子供体: 0
• Log P: 0.37
• LOG S: -2.22
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 6