7-cyclohexyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 608140
• 分子式: C19H29N3OS
• 平均质量: 347.51806
• 单一同位素质量: 347.20313356
• SMILES: C1(=O)C2(CN(Cc3nc(sc3)C)CC2)CCCN1C1CCCCC1
• Canonical SMILES: Cc1scc(n1)CN1CCC2(C1)CCCN(C2=O)C1CCCCC1
• InChI: InChI=1S/C19H29N3OS/c1-15-20-16(13-24-15)12-21-11-9-19(14-21)8-5-10-22(18(19)23)17-6-3-2-4-7-17/h13,17H,2-12,14H2,1H3
• InChIKey: JVTCYPCKGQXCHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclohexyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-cyclohexyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-cyclohexyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.0020811404
• LogD (pH = 7.4): 1.7680831
• Log P: 2.5291514
• 摩尔折射率: 97.3547 cm^3
• 极化性: 38.03411 Å^3
• 极化表面积: 36.44 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: 2.82
• LOG S: -4.14
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3