9-(2-methoxyethyl)-1-methyl-4-(morpholine-4-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 769371
• 分子式: C18H32N4O4
• 平均质量: 368.47108
• 单一同位素质量: 368.24235552
• SMILES: C(=O)(N1CC2(N(CC1)C)CCN(C(=O)CC2)CCOC)N1CCOCC1
• Canonical SMILES: COCCN1CCC2(CCC1=O)CN(CCN2C)C(=O)N1CCOCC1
• InChI: InChI=1S/C18H32N4O4/c1-19-7-8-22(17(24)21-10-13-26-14-11-21)15-18(19)4-3-16(23)20(6-5-18)9-12-25-2/h3-15H2,1-2H3
• InChIKey: ZARXUPFVPZYYEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2-methoxyethyl)-1-methyl-4-(morpholine-4-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-(2-methoxyethyl)-1-methyl-4-(morpholine-4-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-(2-methoxyethyl)-1-methyl-4-(morpholin-4-ylcarbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.5078197
• LogD (pH = 7.4): -1.8164808
• Log P: -1.3714486
• 摩尔折射率: 98.5083 cm^3
• 极化性: 38.220024 Å^3
• 极化表面积: 65.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.1
• LOG S: -3.11
• 极化表面积: 65.56 Å^2
• 可自由旋转的化学键: 3