9-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 621316
• 分子式: C20H30N4O2S
• 平均质量: 390.5428
• 单一同位素质量: 390.20894722
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)Cc1nc(sc1)C)CC2)C1CN(CC1)C
• Canonical SMILES: CN1CCC(C1)N1CC2(CCN(CC2)C(=O)Cc2csc(n2)C)CCC1=O
• InChI: InChI=1S/C20H30N4O2S/c1-15-21-16(13-27-15)11-19(26)23-9-6-20(7-10-23)5-3-18(25)24(14-20)17-4-8-22(2)12-17/h13,17H,3-12,14H2,1-2H3
• InChIKey: NYLCUCPFLWGJCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(1-methylpyrrolidin-3-yl)-9-[(2-methyl-1,3-thiazol-4-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.3667898
• LogD (pH = 7.4): -0.59131557
• Log P: 0.2705012
• 摩尔折射率: 106.0061 cm^3
• 极化性: 41.11187 Å^3
• 极化表面积: 56.75 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: 4
• 质子供体: 0
• Log P: 0.73
• LOG S: -2.67
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 3