N-{2-[ethyl(methyl)amino]ethyl}-3-{[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl}-N-methylbenzamide

• ChemBase编号: 827547
• 分子式: C18H29N3O4S
• 平均质量: 383.50556
• 单一同位素质量: 383.18787742
• SMILES: S(=O)(=O)(N1[C@H](CO)CCC1)c1cc(C(=O)N(CCN(CC)C)C)ccc1
• Canonical SMILES: OC[C@@H]1CCCN1S(=O)(=O)c1cccc(c1)C(=O)N(CCN(CC)C)C
• InChI: InChI=1S/C18H29N3O4S/c1-4-19(2)11-12-20(3)18(23)15-7-5-9-17(13-15)26(24,25)21-10-6-8-16(21)14-22/h5,7,9,13,16,22H,4,6,8,10-12,14H2,1-3H3/t16-/m0/s1
• InChIKey: NXBOUNKSJNZMDP-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[ethyl(methyl)amino]ethyl}-3-{[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl}-N-methylbenzamide
• IUPAC传统名: N-{2-[ethyl(methyl)amino]ethyl}-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-ylsulfonyl]-N-methylbenzamide
• 别名: N-{2-[ethyl(methyl)amino]ethyl}-3-{[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl}-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 15.063587
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5748308
• LogD (pH = 7.4): -0.8806347
• Log P: 0.47553614
• 摩尔折射率: 103.1523 cm^3
• 极化性: 40.13826 Å^3
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.18
• LOG S: -3.46
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 7