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

• ChemBase编号: 774848
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: n1c(onc1C)CN1CC2(N(CC1)C)CCN(C(=O)CC2)CC1CC1
• Canonical SMILES: Cc1noc(n1)CN1CCN(C2(C1)CCC(=O)N(CC2)CC1CC1)C
• InChI: InChI=1S/C18H29N5O2/c1-14-19-16(25-20-14)12-22-10-9-21(2)18(13-22)6-5-17(24)23(8-7-18)11-15-3-4-15/h15H,3-13H2,1-2H3
• InChIKey: WSBZAPJGTRVXFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.3051834
• LogD (pH = 7.4): -0.5133875
• Log P: 0.41872153
• 摩尔折射率: 96.7711 cm^3
• 极化性: 36.919518 Å^3
• 极化表面积: 65.71 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: 6
• 质子供体: 0
• Log P: 0.68
• LOG S: -2.31
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 4