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

• ChemBase编号: 731032
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: C(=O)(N1CC2(N(CC1)C)CCN(C(=O)CC2)CC1CC1)N1CCCC1
• Canonical SMILES: O=C(N1CCN(C2(C1)CCC(=O)N(CC2)CC1CC1)C)N1CCCC1
• InChI: InChI=1S/C19H32N4O2/c1-20-12-13-23(18(25)21-9-2-3-10-21)15-19(20)7-6-17(24)22(11-8-19)14-16-4-5-16/h16H,2-15H2,1H3
• InChIKey: RSCLFOSBVPZKMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(cyclopropylmethyl)-1-methyl-4-(pyrrolidine-1-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-(cyclopropylmethyl)-1-methyl-4-(pyrrolidine-1-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-(cyclopropylmethyl)-1-methyl-4-(pyrrolidin-1-ylcarbonyl)-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): -2.0559697
• LogD (pH = 7.4): -0.3646303
• Log P: 0.08040207
• 摩尔折射率: 97.8733 cm^3
• 极化性: 37.89937 Å^3
• 极化表面积: 47.1 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: 3
• 质子供体: 0
• Log P: 1.77
• LOG S: -3.25
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 2