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

• ChemBase编号: 529583
• 分子式: C17H29N3O3S
• 平均质量: 355.49546
• 单一同位素质量: 355.1929628
• SMILES: S(=O)(=O)(N1CC2(N(CC1)C)CCN(C(=O)CC2)CC1CC1)C1CC1
• Canonical SMILES: O=C1CCC2(CCN1CC1CC1)CN(CCN2C)S(=O)(=O)C1CC1
• InChI: InChI=1S/C17H29N3O3S/c1-18-10-11-20(24(22,23)15-4-5-15)13-17(18)7-6-16(21)19(9-8-17)12-14-2-3-14/h14-15H,2-13H2,1H3
• InChIKey: WIHJFRUFTVFEHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropanesulfonyl)-9-(cyclopropylmethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-(cyclopropanesulfonyl)-9-(cyclopropylmethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-(cyclopropylmethyl)-4-(cyclopropylsulfonyl)-1-methyl-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): -1.7529274
• LogD (pH = 7.4): -0.34154302
• Log P: -0.17422022
• 摩尔折射率: 92.922 cm^3
• 极化性: 37.208168 Å^3
• 极化表面积: 60.93 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: 1.34
• LOG S: -2.94
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 3