N-(hexahydro-1H-pyrrolizin-7a-ylmethyl)-2,6-dimethylquinoline-4-carboxamide

• ChemBase编号: 451418
• 分子式: C20H25N3O
• 平均质量: 323.432
• 单一同位素质量: 323.19976244
• SMILES: c1(c2c(nc(c1)C)ccc(c2)C)C(=O)NCC12N(CCC2)CCC1
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)C)C(=O)NCC12CCCN2CCC1
• InChI: InChI=1S/C20H25N3O/c1-14-5-6-18-16(11-14)17(12-15(2)22-18)19(24)21-13-20-7-3-9-23(20)10-4-8-20/h5-6,11-12H,3-4,7-10,13H2,1-2H3,(H,21,24)
• InChIKey: VCFKCOXNPXAMIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(hexahydro-1H-pyrrolizin-7a-ylmethyl)-2,6-dimethylquinoline-4-carboxamide
• IUPAC传统名: N-(hexahydropyrrolizin-7a-ylmethyl)-2,6-dimethylquinoline-4-carboxamide
• 别名: 2,6-dimethyl-N-(tetrahydro-1H-pyrrolizin-7a(5H)-ylmethyl)-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.199154
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7108389
• LogD (pH = 7.4): 0.6213644
• Log P: 2.6637836
• 摩尔折射率: 96.248 cm^3
• 极化性: 38.136345 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 2.72
• LOG S: -3.88
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 3