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

• ChemBase编号: 330173
• 分子式: C16H29N3O3S
• 平均质量: 343.48476
• 单一同位素质量: 343.1929628
• SMILES: S(=O)(=O)(N1CC2(N(CC1)C)CCN(C(=O)CC2)CC1CC1)CC
• Canonical SMILES: CCS(=O)(=O)N1CCN(C2(C1)CCC(=O)N(CC2)CC1CC1)C
• InChI: InChI=1S/C16H29N3O3S/c1-3-23(21,22)19-11-10-17(2)16(13-19)7-6-15(20)18(9-8-16)12-14-4-5-14/h14H,3-13H2,1-2H3
• InChIKey: NGZUHWLDBDDYOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(cyclopropylmethyl)-4-(ethanesulfonyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-(cyclopropylmethyl)-4-(ethanesulfonyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-(cyclopropylmethyl)-4-(ethylsulfonyl)-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): -2.0520482
• LogD (pH = 7.4): -0.6155611
• Log P: -0.435166
• 摩尔折射率: 90.3356 cm^3
• 极化性: 36.09237 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: 1.5
• LOG S: -2.99
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 3