1-methyl-4-{5-[1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]thiophene-2-carbonyl}-1,4-diazepane

• ChemBase编号: 445982
• 分子式: C21H28N4OS
• 平均质量: 384.53822
• 单一同位素质量: 384.19838254
• SMILES: c1(sc(C2N(Cc3ccncc3)CCC2)cc1)C(=O)N1CCN(CCC1)C
• Canonical SMILES: CN1CCCN(CC1)C(=O)c1ccc(s1)C1CCCN1Cc1ccncc1
• InChI: InChI=1S/C21H28N4OS/c1-23-11-3-13-24(15-14-23)21(26)20-6-5-19(27-20)18-4-2-12-25(18)16-17-7-9-22-10-8-17/h5-10,18H,2-4,11-16H2,1H3
• InChIKey: HBTYQBJYTWHVQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{5-[1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]thiophene-2-carbonyl}-1,4-diazepane
• IUPAC传统名: 1-methyl-4-{5-[1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]thiophene-2-carbonyl}-1,4-diazepane
• 别名: 1-methyl-4-({5-[1-(4-pyridinylmethyl)-2-pyrrolidinyl]-2-thienyl}carbonyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7919519
• LogD (pH = 7.4): 1.4317452
• Log P: 2.1374004
• 摩尔折射率: 110.7289 cm^3
• 极化性: 42.371067 Å^3
• 极化表面积: 39.68 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: 4
• 质子供体: 0
• Log P: 1.64
• LOG S: -2.11
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4