4-benzyl-9-(cyclopropylmethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 452123
• 分子式: C21H31N3O
• 平均质量: 341.49034
• 单一同位素质量: 341.24671263
• SMILES: N1(C(=O)CCC2(N(CCN(C2)Cc2ccccc2)C)CC1)CC1CC1
• Canonical SMILES: O=C1CCC2(CCN1CC1CC1)CN(CCN2C)Cc1ccccc1
• InChI: InChI=1S/C21H31N3O/c1-22-13-14-23(15-18-5-3-2-4-6-18)17-21(22)10-9-20(25)24(12-11-21)16-19-7-8-19/h2-6,19H,7-17H2,1H3
• InChIKey: UNYWMHUTXNYWHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-9-(cyclopropylmethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-benzyl-9-(cyclopropylmethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-benzyl-9-(cyclopropylmethyl)-1-methyl-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): -1.1616697
• LogD (pH = 7.4): 0.42109233
• Log P: 2.0583768
• 摩尔折射率: 102.2036 cm^3
• 极化性: 40.040024 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.18
• LOG S: -3.55
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4