7-methyl-2-[4-(pyrrolidin-1-yl)benzoyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 609857
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: C12(C(=O)N(CCC2)C)CN(C(=O)c2ccc(N3CCCC3)cc2)CC1
• Canonical SMILES: CN1CCCC2(C1=O)CCN(C2)C(=O)c1ccc(cc1)N1CCCC1
• InChI: InChI=1S/C20H27N3O2/c1-21-11-4-9-20(19(21)25)10-14-23(15-20)18(24)16-5-7-17(8-6-16)22-12-2-3-13-22/h5-8H,2-4,9-15H2,1H3
• InChIKey: FTQKIFMRIMYPML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-2-[4-(pyrrolidin-1-yl)benzoyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-methyl-2-[4-(pyrrolidin-1-yl)benzoyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-methyl-2-[4-(1-pyrrolidinyl)benzoyl]-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): 1.7314001
• LogD (pH = 7.4): 1.7369179
• Log P: 1.7369887
• 摩尔折射率: 99.5123 cm^3
• 极化性: 37.263115 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.01
• LOG S: -2.55
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2