(1R,2R,4R)-N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

• ChemBase编号: 600245
• 分子式: C19H24N2O
• 平均质量: 296.40666
• 单一同位素质量: 296.1888634
• SMILES: [C@@H]1([C@H]2C=C[C@@H](C1)C2)C(=O)NCCN1c2c(CCC1)cccc2
• Canonical SMILES: O=C([C@@H]1C[C@H]2C[C@@H]1C=C2)NCCN1CCCc2c1cccc2
• InChI: InChI=1S/C19H24N2O/c22-19(17-13-14-7-8-16(17)12-14)20-9-11-21-10-3-5-15-4-1-2-6-18(15)21/h1-2,4,6-8,14,16-17H,3,5,9-13H2,(H,20,22)/t14-,16+,17-/m1/s1
• InChIKey: DQUIEUONWGPBEC-HYVNUMGLSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,4R)-N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
• IUPAC传统名: (1R,2R,4R)-N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
• 别名: (1R*,2R*,4R*)-N-[2-(3,4-dihydroquinolin-1(2H)-yl)ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 16.024755
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.958049
• LogD (pH = 7.4): 3.0043108
• Log P: 3.0049338
• 摩尔折射率: 90.8036 cm^3
• 极化性: 34.118385 Å^3
• 极化表面积: 32.34 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: 1
• 质子供体: 1
• Log P: 3.03
• LOG S: -3.95
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4