(1-{3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]benzoyl}pyrrolidin-3-yl)methanamine

• ChemBase编号: 685843
• 分子式: C18H28N4O3S
• 平均质量: 380.50492
• 单一同位素质量: 380.18821178
• SMILES: S(=O)(=O)(N1CCN(CCC1)C)c1cc(C(=O)N2CC(CC2)CN)ccc1
• Canonical SMILES: NCC1CCN(C1)C(=O)c1cccc(c1)S(=O)(=O)N1CCCN(CC1)C
• InChI: InChI=1S/C18H28N4O3S/c1-20-7-3-8-22(11-10-20)26(24,25)17-5-2-4-16(12-17)18(23)21-9-6-15(13-19)14-21/h2,4-5,12,15H,3,6-11,13-14,19H2,1H3
• InChIKey: QKWOLWSUPBFUPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]benzoyl}pyrrolidin-3-yl)methanamine
• IUPAC传统名: {1-[3-(4-methyl-1,4-diazepan-1-ylsulfonyl)benzoyl]pyrrolidin-3-yl}methanamine
• 别名: 1-(1-{3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]benzoyl}pyrrolidin-3-yl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.029845
• LogD (pH = 7.4): -2.9435253
• Log P: -0.49953294
• 摩尔折射率: 103.2966 cm^3
• 极化性: 40.30211 Å^3
• 极化表面积: 86.95 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: 5
• 质子供体: 1
• Log P: -0.1
• LOG S: -3.2
• 极化表面积: 86.95 Å^2
• 可自由旋转的化学键: 3