9-(cyclopropylmethyl)-1-methyl-4-(1,3-thiazol-2-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 668589
• 分子式: C17H26N4OS
• 平均质量: 334.47954
• 单一同位素质量: 334.18273247
• SMILES: c1(N2CC3(N(CC2)C)CCN(C(=O)CC3)CC2CC2)nccs1
• Canonical SMILES: O=C1CCC2(CCN1CC1CC1)CN(CCN2C)c1nccs1
• InChI: InChI=1S/C17H26N4OS/c1-19-9-10-21(16-18-7-11-23-16)13-17(19)5-4-15(22)20(8-6-17)12-14-2-3-14/h7,11,14H,2-6,8-10,12-13H2,1H3
• InChIKey: MPJOLYZSTIZUGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(cyclopropylmethyl)-1-methyl-4-(1,3-thiazol-2-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-(cyclopropylmethyl)-1-methyl-4-(1,3-thiazol-2-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-(cyclopropylmethyl)-1-methyl-4-(1,3-thiazol-2-yl)-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): -0.8280515
• LogD (pH = 7.4): 0.9265256
• Log P: 1.5680667
• 摩尔折射率: 92.7712 cm^3
• 极化性: 35.58066 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.45
• LOG S: -2.88
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 3