N-[2-(hexahydro-1H-pyrrolizin-7a-yl)ethyl]-7-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 598960
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: C1(C(=O)NCCC23N(CCC2)CCC3)Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)C(=O)NCCC12CCCN2CCC1
• InChI: InChI=1S/C20H28N2O3/c1-24-17-5-4-15-12-16(14-25-18(15)13-17)19(23)21-9-8-20-6-2-10-22(20)11-3-7-20/h4-5,13,16H,2-3,6-12,14H2,1H3,(H,21,23)
• InChIKey: JCLYBLGWBWTBAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(hexahydro-1H-pyrrolizin-7a-yl)ethyl]-7-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-[2-(hexahydropyrrolizin-7a-yl)ethyl]-7-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: 7-methoxy-N-[2-(tetrahydro-1H-pyrrolizin-7a(5H)-yl)ethyl]chromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.545115
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6697114
• LogD (pH = 7.4): -1.0106987
• Log P: 1.8114809
• 摩尔折射率: 97.2261 cm^3
• 极化性: 38.009373 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.53
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5