N-({1-[2-methyl-2-(morpholin-4-yl)propyl]pyrrolidin-3-yl}methyl)methanesulfonamide

• ChemBase编号: 751208
• 分子式: C14H29N3O3S
• 平均质量: 319.46336
• 单一同位素质量: 319.1929628
• SMILES: S(=O)(=O)(NCC1CN(CC(N2CCOCC2)(C)C)CC1)C
• Canonical SMILES: CS(=O)(=O)NCC1CCN(C1)CC(N1CCOCC1)(C)C
• InChI: InChI=1S/C14H29N3O3S/c1-14(2,17-6-8-20-9-7-17)12-16-5-4-13(11-16)10-15-21(3,18)19/h13,15H,4-12H2,1-3H3
• InChIKey: LOFKTMCSMAYCRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-methyl-2-(morpholin-4-yl)propyl]pyrrolidin-3-yl}methyl)methanesulfonamide
• IUPAC传统名: N-({1-[2-methyl-2-(morpholin-4-yl)propyl]pyrrolidin-3-yl}methyl)methanesulfonamide
• 别名: N-{[1-(2-methyl-2-morpholin-4-ylpropyl)pyrrolidin-3-yl]methyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.306277
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.0761733
• LogD (pH = 7.4): -2.5381472
• Log P: -0.7298828
• 摩尔折射率: 84.6835 cm^3
• 极化性: 34.134922 Å^3
• 极化表面积: 61.88 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: 5
• 质子供体: 1
• Log P: -0.06
• LOG S: -1.78
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5