9-(cyclopropylmethyl)-1-methyl-4-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 715324
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: c1(noc(c1)C(C)C)C(=O)N1CC2(N(CC1)C)CCN(C(=O)CC2)CC1CC1
• Canonical SMILES: CC(c1onc(c1)C(=O)N1CCN(C2(C1)CCC(=O)N(CC2)CC1CC1)C)C
• InChI: InChI=1S/C21H32N4O3/c1-15(2)18-12-17(22-28-18)20(27)25-11-10-23(3)21(14-25)7-6-19(26)24(9-8-21)13-16-4-5-16/h12,15-16H,4-11,13-14H2,1-3H3
• InChIKey: SEEHWMBPAYVZOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(cyclopropylmethyl)-1-methyl-4-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-(cyclopropylmethyl)-4-(5-isopropyl-1,2-oxazole-3-carbonyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-(cyclopropylmethyl)-4-[(5-isopropylisoxazol-3-yl)carbonyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5888474
• LogD (pH = 7.4): 0.97834593
• Log P: 1.2524247
• 摩尔折射率: 107.748 cm^3
• 极化性: 40.96447 Å^3
• 极化表面积: 69.89 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: 0
• Log P: 0.81
• LOG S: -2.72
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 4