N,N-dimethyl-1-{1H,3H,4H,5H-thiopyrano[4,3-b]indole-8-carbonyl}azepan-4-amine

• ChemBase编号: 402345
• 分子式: C20H27N3OS
• 平均质量: 357.51288
• 单一同位素质量: 357.1874835
• SMILES: c12c([nH]c3c1cc(C(=O)N1CCC(N(C)C)CCC1)cc3)CCSC2
• Canonical SMILES: CN(C1CCCN(CC1)C(=O)c1ccc2c(c1)c1CSCCc1[nH]2)C
• InChI: InChI=1S/C20H27N3OS/c1-22(2)15-4-3-9-23(10-7-15)20(24)14-5-6-18-16(12-14)17-13-25-11-8-19(17)21-18/h5-6,12,15,21H,3-4,7-11,13H2,1-2H3
• InChIKey: VQBJHVGUTLVTJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-1-{1H,3H,4H,5H-thiopyrano[4,3-b]indole-8-carbonyl}azepan-4-amine
• IUPAC传统名: N,N-dimethyl-1-{1H,3H,4H,5H-thiopyrano[4,3-b]indole-8-carbonyl}azepan-4-amine
• 别名: N,N-dimethyl-1-(1,3,4,5-tetrahydrothiopyrano[4,3-b]indol-8-ylcarbonyl)-4-azepanamine

理论计算性质

JChem

• Acid pKa: 15.493947
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.0241632
• LogD (pH = 7.4): 0.047736503
• Log P: 2.4126081
• 摩尔折射率: 106.9542 cm^3
• 极化性: 41.69167 Å^3
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.42
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 2