9-(cyclopropylmethyl)-1-methyl-4-[2-(methylsulfanyl)acetyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 539403
• 分子式: C17H29N3O2S
• 平均质量: 339.49606
• 单一同位素质量: 339.19804818
• SMILES: N1(C(=O)CSC)CC2(N(CC1)C)CCN(C(=O)CC2)CC1CC1
• Canonical SMILES: CSCC(=O)N1CCN(C2(C1)CCC(=O)N(CC2)CC1CC1)C
• InChI: InChI=1S/C17H29N3O2S/c1-18-9-10-20(16(22)12-23-2)13-17(18)6-5-15(21)19(8-7-17)11-14-3-4-14/h14H,3-13H2,1-2H3
• InChIKey: FHETXTIBLJSUAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(cyclopropylmethyl)-1-methyl-4-[2-(methylsulfanyl)acetyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-(cyclopropylmethyl)-1-methyl-4-[2-(methylsulfanyl)acetyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-(cyclopropylmethyl)-1-methyl-4-[(methylthio)acetyl]-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): -1.7561436
• LogD (pH = 7.4): -0.14551394
• Log P: 0.17437263
• 摩尔折射率: 94.3424 cm^3
• 极化性: 36.8689 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 1.52
• LOG S: -2.97
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4