1-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}-2-[4-(propan-2-yl)morpholin-2-yl]ethan-1-one

• ChemBase编号: 597506
• 分子式: C20H38N4O2
• 平均质量: 366.54132
• 单一同位素质量: 366.29947648
• SMILES: C12(N(CCCN(C(=O)CC3CN(C(C)C)CCO3)C1)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCCN2C)C(=O)CC1OCCN(C1)C(C)C
• InChI: InChI=1S/C20H38N4O2/c1-17(2)23-12-13-26-18(15-23)14-19(25)24-9-5-8-22(4)20(16-24)6-10-21(3)11-7-20/h17-18H,5-16H2,1-4H3
• InChIKey: ZHRXGLZVLPPEFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}-2-[4-(propan-2-yl)morpholin-2-yl]ethan-1-one
• IUPAC传统名: 1-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}-2-(4-isopropylmorpholin-2-yl)ethanone
• 别名: 11-[(4-isopropylmorpholin-2-yl)acetyl]-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -6.6027822
• LogD (pH = 7.4): -2.3329792
• Log P: 0.017878784
• 摩尔折射率: 106.556 cm^3
• 极化性: 41.8591 Å^3
• 极化表面积: 39.26 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: 1.48
• LOG S: -3.14
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 3