3-{[cyclopropyl(4-methylpyridin-2-yl)methyl]amino}-1-(1,2,3,4-tetrahydroquinolin-1-yl)propan-1-one

• ChemBase编号: 323423
• 分子式: C22H27N3O
• 平均质量: 349.46928
• 单一同位素质量: 349.2154125
• SMILES: N1(C(=O)CCNC(C2CC2)c2nccc(c2)C)c2c(CCC1)cccc2
• Canonical SMILES: Cc1ccnc(c1)C(C1CC1)NCCC(=O)N1CCCc2c1cccc2
• InChI: InChI=1S/C22H27N3O/c1-16-10-12-23-19(15-16)22(18-8-9-18)24-13-11-21(26)25-14-4-6-17-5-2-3-7-20(17)25/h2-3,5,7,10,12,15,18,22,24H,4,6,8-9,11,13-14H2,1H3
• InChIKey: RRYWLCVIMOTLDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[cyclopropyl(4-methylpyridin-2-yl)methyl]amino}-1-(1,2,3,4-tetrahydroquinolin-1-yl)propan-1-one
• IUPAC传统名: 3-{[cyclopropyl(4-methylpyridin-2-yl)methyl]amino}-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one
• 别名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-3-(3,4-dihydroquinolin-1(2H)-yl)-3-oxopropan-1-amine

理论计算性质

JChem

• Acid pKa: 19.93913
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.807165
• LogD (pH = 7.4): 2.5346093
• Log P: 3.3991702
• 摩尔折射率: 103.4432 cm^3
• 极化性: 40.47812 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.38
• LOG S: -3.34
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6