9-(cyclopropylmethyl)-1-methyl-4-[3-oxo-3-(pyrrolidin-1-yl)propyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 591768
• 分子式: C21H36N4O2
• 平均质量: 376.53614
• 单一同位素质量: 376.28382641
• SMILES: N1(C(=O)CCC2(N(CCN(C2)CCC(=O)N2CCCC2)C)CC1)CC1CC1
• Canonical SMILES: O=C(N1CCCC1)CCN1CCN(C2(C1)CCC(=O)N(CC2)CC1CC1)C
• InChI: InChI=1S/C21H36N4O2/c1-22-14-15-23(12-7-20(27)24-10-2-3-11-24)17-21(22)8-6-19(26)25(13-9-21)16-18-4-5-18/h18H,2-17H2,1H3
• InChIKey: HMICLYLRGAFGNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(cyclopropylmethyl)-1-methyl-4-[3-oxo-3-(pyrrolidin-1-yl)propyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-(cyclopropylmethyl)-1-methyl-4-[3-oxo-3-(pyrrolidin-1-yl)propyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-(cyclopropylmethyl)-1-methyl-4-(3-oxo-3-pyrrolidin-1-ylpropyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.1808088
• LogD (pH = 7.4): -1.6587745
• Log P: 0.09510669
• 摩尔折射率: 107.5316 cm^3
• 极化性: 41.963768 Å^3
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.9
• LOG S: -2.71
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 5