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

• ChemBase编号: 765337
• 分子式: C22H33N3OS
• 平均质量: 387.58192
• 单一同位素质量: 387.23443369
• SMILES: N1(C(=O)CCC2(N(CCN(C2)Cc2cc(SC)ccc2)C)CC1)CC1CC1
• Canonical SMILES: CSc1cccc(c1)CN1CCN(C2(C1)CCC(=O)N(CC2)CC1CC1)C
• InChI: InChI=1S/C22H33N3OS/c1-23-12-13-24(15-19-4-3-5-20(14-19)27-2)17-22(23)9-8-21(26)25(11-10-22)16-18-6-7-18/h3-5,14,18H,6-13,15-17H2,1-2H3
• InChIKey: VHMLVFUZSBDUFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(cyclopropylmethyl)-1-methyl-4-{[3-(methylsulfanyl)phenyl]methyl}-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-(cyclopropylmethyl)-1-methyl-4-{[3-(methylsulfanyl)phenyl]methyl}-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-(cyclopropylmethyl)-1-methyl-4-[3-(methylthio)benzyl]-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): -0.44862664
• LogD (pH = 7.4): 1.2005413
• Log P: 2.686594
• 摩尔折射率: 114.9625 cm^3
• 极化性: 44.92033 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.66
• LOG S: -4.3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5