1-methyl-9-(1,2,3,4-tetrahydronaphthalene-2-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase编号: 427909
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: C12(C(=O)NCCN1C)CCN(C(=O)C1Cc3c(CC1)cccc3)CC2
• Canonical SMILES: O=C(C1CCc2c(C1)cccc2)N1CCC2(CC1)N(C)CCNC2=O
• InChI: InChI=1S/C20H27N3O2/c1-22-13-10-21-19(25)20(22)8-11-23(12-9-20)18(24)17-7-6-15-4-2-3-5-16(15)14-17/h2-5,17H,6-14H2,1H3,(H,21,25)
• InChIKey: GTPZHURAHCPESF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-9-(1,2,3,4-tetrahydronaphthalene-2-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC传统名: 1-methyl-9-(1,2,3,4-tetrahydronaphthalene-2-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one
• 别名: 1-methyl-9-(1,2,3,4-tetrahydronaphthalen-2-ylcarbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one

理论计算性质

JChem

• Acid pKa: 14.17357
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.00737605
• LogD (pH = 7.4): 1.1785276
• Log P: 1.2667991
• 摩尔折射率: 97.7211 cm^3
• 极化性: 37.86346 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.64
• LOG S: -3.09
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 1