[9-(cyclopropylmethyl)-3-(5-methyl-1,3-oxazole-4-carbonyl)-3,9-diazaspiro[5.5]undecan-1-yl]methanol

• ChemBase编号: 824021
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: c1(C(=O)N2CC(C3(CC2)CCN(CC2CC2)CC3)CO)ncoc1C
• Canonical SMILES: OCC1CN(CCC21CCN(CC2)CC1CC1)C(=O)c1ncoc1C
• InChI: InChI=1S/C19H29N3O3/c1-14-17(20-13-25-14)18(24)22-9-6-19(16(11-22)12-23)4-7-21(8-5-19)10-15-2-3-15/h13,15-16,23H,2-12H2,1H3
• InChIKey: SRHRIYOIAQSLLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [9-(cyclopropylmethyl)-3-(5-methyl-1,3-oxazole-4-carbonyl)-3,9-diazaspiro[5.5]undecan-1-yl]methanol
• IUPAC传统名: [9-(cyclopropylmethyl)-3-(5-methyl-1,3-oxazole-4-carbonyl)-3,9-diazaspiro[5.5]undecan-1-yl]methanol
• 别名: {9-(cyclopropylmethyl)-3-[(5-methyl-1,3-oxazol-4-yl)carbonyl]-3,9-diazaspiro[5.5]undec-1-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.412891
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.1391835
• LogD (pH = 7.4): -1.8074027
• Log P: 0.22950554
• 摩尔折射率: 96.351 cm^3
• 极化性: 36.685623 Å^3
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.5
• LOG S: -2.62
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 4