N,N-dimethyl-1-[3-(4-methylthiophen-2-yl)-5-(morpholine-4-sulfonyl)benzoyl]pyrrolidin-3-amine

• ChemBase编号: 614477
• 分子式: C22H29N3O4S2
• 平均质量: 463.61336
• 单一同位素质量: 463.15994842
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CC(CC2)N(C)C)cc(c2scc(c2)C)c1)N1CCOCC1
• Canonical SMILES: CN(C1CCN(C1)C(=O)c1cc(cc(c1)S(=O)(=O)N1CCOCC1)c1scc(c1)C)C
• InChI: InChI=1S/C22H29N3O4S2/c1-16-10-21(30-15-16)17-11-18(22(26)24-5-4-19(14-24)23(2)3)13-20(12-17)31(27,28)25-6-8-29-9-7-25/h10-13,15,19H,4-9,14H2,1-3H3
• InChIKey: NVAXIRYZUKRCNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-1-[3-(4-methylthiophen-2-yl)-5-(morpholine-4-sulfonyl)benzoyl]pyrrolidin-3-amine
• IUPAC传统名: N,N-dimethyl-1-[3-(4-methylthiophen-2-yl)-5-(morpholine-4-sulfonyl)benzoyl]pyrrolidin-3-amine
• 别名: N,N-dimethyl-1-[3-(4-methyl-2-thienyl)-5-(4-morpholinylsulfonyl)benzoyl]-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0854408
• LogD (pH = 7.4): 0.5848884
• Log P: 2.010762
• 摩尔折射率: 123.6086 cm^3
• 极化性: 48.984226 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.66
• LOG S: -2.93
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 3