2-ethyl-8-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 374211
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)[C@@H]1NCc3c(C1)cccc3)CC2)CC
• Canonical SMILES: CCN1CC2(CC1=O)CCN(CC2)C(=O)[C@@H]1NCc2c(C1)cccc2
• InChI: InChI=1S/C20H27N3O2/c1-2-22-14-20(12-18(22)24)7-9-23(10-8-20)19(25)17-11-15-5-3-4-6-16(15)13-21-17/h3-6,17,21H,2,7-14H2,1H3/t17-/m1/s1
• InChIKey: IQSATNVEMXAPJW-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-8-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-ethyl-8-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-ethyl-8-[(3R)-1,2,3,4-tetrahydro-3-isoquinolinylcarbonyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6460444
• LogD (pH = 7.4): 0.07892707
• Log P: 0.6986149
• 摩尔折射率: 97.3708 cm^3
• 极化性: 37.861145 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.24
• LOG S: -2.75
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2