(3R)-N-[3-(pyridin-3-yloxy)propyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 580519
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: N1[C@@H](C(=O)NCCCOc2cnccc2)Cc2c(C1)cccc2
• Canonical SMILES: O=C([C@@H]1NCc2c(C1)cccc2)NCCCOc1cccnc1
• InChI: InChI=1S/C18H21N3O2/c22-18(17-11-14-5-1-2-6-15(14)12-21-17)20-9-4-10-23-16-7-3-8-19-13-16/h1-3,5-8,13,17,21H,4,9-12H2,(H,20,22)/t17-/m1/s1
• InChIKey: STRFUNCPLMITEP-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-N-[3-(pyridin-3-yloxy)propyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: (3R)-N-[3-(pyridin-3-yloxy)propyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• 别名: (3R)-N-[3-(pyridin-3-yloxy)propyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

理论计算性质

JChem

• 极化性: 34.592937 Å^3
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.151142
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.223129
• LogD (pH = 7.4): 0.5669871
• Log P: 1.1644931
• 摩尔折射率: 88.4251 cm^3

Provided by Chembridge

• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2
• Log P: 1.3
• LOG S: -2.58