N,N-dimethyl-1-[3-(4-methyl-1,2,3,6-tetrahydropyridine-1-carbonyl)benzenesulfonyl]pyrrolidin-3-amine

• ChemBase编号: 542782
• 分子式: C19H27N3O3S
• 平均质量: 377.50098
• 单一同位素质量: 377.17731274
• SMILES: S(=O)(=O)(N1CC(CC1)N(C)C)c1cc(C(=O)N2CC=C(CC2)C)ccc1
• Canonical SMILES: CC1=CCN(CC1)C(=O)c1cccc(c1)S(=O)(=O)N1CCC(C1)N(C)C
• InChI: InChI=1S/C19H27N3O3S/c1-15-7-10-21(11-8-15)19(23)16-5-4-6-18(13-16)26(24,25)22-12-9-17(14-22)20(2)3/h4-7,13,17H,8-12,14H2,1-3H3
• InChIKey: XDEYUEUBQUIUHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-1-[3-(4-methyl-1,2,3,6-tetrahydropyridine-1-carbonyl)benzenesulfonyl]pyrrolidin-3-amine
• IUPAC传统名: N,N-dimethyl-1-[3-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)benzenesulfonyl]pyrrolidin-3-amine
• 别名: N,N-dimethyl-1-({3-[(4-methyl-3,6-dihydropyridin-1(2H)-yl)carbonyl]phenyl}sulfonyl)pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1616712
• LogD (pH = 7.4): 0.58288324
• Log P: 1.1791807
• 摩尔折射率: 104.8534 cm^3
• 极化性: 40.36603 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: 1.49
• LOG S: -3.23
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 3