9-(cyclopropylmethyl)-1-methyl-4-[3-(methylsulfanyl)propyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 417859
• 分子式: C18H33N3OS
• 平均质量: 339.53912
• 单一同位素质量: 339.23443369
• SMILES: N1(C(=O)CCC2(N(CCN(C2)CCCSC)C)CC1)CC1CC1
• Canonical SMILES: CSCCCN1CCN(C2(C1)CCC(=O)N(CC2)CC1CC1)C
• InChI: InChI=1S/C18H33N3OS/c1-19-11-12-20(9-3-13-23-2)15-18(19)7-6-17(22)21(10-8-18)14-16-4-5-16/h16H,3-15H2,1-2H3
• InChIKey: RUUUUNLOTCFYJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(cyclopropylmethyl)-1-methyl-4-[3-(methylsulfanyl)propyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-(cyclopropylmethyl)-1-methyl-4-[3-(methylsulfanyl)propyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-(cyclopropylmethyl)-1-methyl-4-[3-(methylthio)propyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.9849412
• LogD (pH = 7.4): -0.53825426
• Log P: 1.34214
• 摩尔折射率: 99.4283 cm^3
• 极化性: 39.018883 Å^3
• 极化表面积: 26.79 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: 3
• 质子供体: 0
• Log P: 1.77
• LOG S: -3.19
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6