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

• ChemBase编号: 581910
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: C(=O)(C1N(Cc2c(C1)cccc2)CC)N1CCC2(CN(C(=O)C2)C)CC1
• Canonical SMILES: CCN1Cc2ccccc2CC1C(=O)N1CCC2(CC1)CC(=O)N(C2)C
• InChI: InChI=1S/C21H29N3O2/c1-3-23-14-17-7-5-4-6-16(17)12-18(23)20(26)24-10-8-21(9-11-24)13-19(25)22(2)15-21/h4-7,18H,3,8-15H2,1-2H3
• InChIKey: VDJVETFFGWFVHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-ethyl-1,2,3,4-tetrahydroisoquinoline-3-carbonyl)-2-methyl-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-(2-ethyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)-2-methyl-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(2-ethyl-1,2,3,4-tetrahydro-3-isoquinolinyl)carbonyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.9204061
• LogD (pH = 7.4): 0.72137725
• Log P: 1.0816629
• 摩尔折射率: 102.6655 cm^3
• 极化性: 39.70261 Å^3
• 极化表面积: 43.86 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: 0
• Log P: 1.9
• LOG S: -3.42
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2