1-methyl-8-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-phenyl-1,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 718264
• 分子式: C20H25N3OS
• 平均质量: 355.497
• 单一同位素质量: 355.17183344
• SMILES: C1(=O)N(C2(CC1c1ccccc1)CCN(Cc1c(ncs1)C)CC2)C
• Canonical SMILES: O=C1C(CC2(N1C)CCN(CC2)Cc1scnc1C)c1ccccc1
• InChI: InChI=1S/C20H25N3OS/c1-15-18(25-14-21-15)13-23-10-8-20(9-11-23)12-17(19(24)22(20)2)16-6-4-3-5-7-16/h3-7,14,17H,8-13H2,1-2H3
• InChIKey: VNOSGWDGXSRQRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-8-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 1-methyl-8-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
• 别名: 1-methyl-8-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-phenyl-1,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.8436043
• LogD (pH = 7.4): 0.92459685
• Log P: 1.9185073
• 摩尔折射率: 101.3614 cm^3
• 极化性: 39.142513 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: 1.99
• LOG S: -3.49
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3