1-(cyclopropylmethyl)-2-(propan-2-yl)-4-{4H-thieno[3,2-b]pyrrole-5-carbonyl}-1,4-diazepane

• ChemBase编号: 573034
• 分子式: C19H27N3OS
• 平均质量: 345.50218
• 单一同位素质量: 345.1874835
• SMILES: c1([nH]c2c(c1)scc2)C(=O)N1CC(N(CC2CC2)CCC1)C(C)C
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)C(=O)c1cc2c([nH]1)ccs2)C
• InChI: InChI=1S/C19H27N3OS/c1-13(2)17-12-22(8-3-7-21(17)11-14-4-5-14)19(23)16-10-18-15(20-16)6-9-24-18/h6,9-10,13-14,17,20H,3-5,7-8,11-12H2,1-2H3
• InChIKey: MYZDQSTXVJBTFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-2-(propan-2-yl)-4-{4H-thieno[3,2-b]pyrrole-5-carbonyl}-1,4-diazepane
• IUPAC传统名: 1-(cyclopropylmethyl)-2-isopropyl-4-{4H-thieno[3,2-b]pyrrole-5-carbonyl}-1,4-diazepane
• 别名: 5-{[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]carbonyl}-4H-thieno[3,2-b]pyrrole

理论计算性质

JChem

• Acid pKa: 10.032252
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.19725391
• LogD (pH = 7.4): 1.1404247
• Log P: 2.7020178
• 摩尔折射率: 99.0556 cm^3
• 极化性: 39.184906 Å^3
• 极化表面积: 39.34 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: 2
• 质子供体: 1
• Log P: 3.48
• LOG S: -4.69
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 4