9-(cyclopropylmethyl)-1-methyl-4-[2-(morpholin-4-yl)-2-oxoethyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 516412
• 分子式: C20H34N4O3
• 平均质量: 378.50896
• 单一同位素质量: 378.26309097
• SMILES: N1(C(=O)CCC2(N(CCN(CC(=O)N3CCOCC3)C2)C)CC1)CC1CC1
• Canonical SMILES: O=C(N1CCOCC1)CN1CCN(C2(C1)CCC(=O)N(CC2)CC1CC1)C
• InChI: InChI=1S/C20H34N4O3/c1-21-8-9-22(15-19(26)23-10-12-27-13-11-23)16-20(21)5-4-18(25)24(7-6-20)14-17-2-3-17/h17H,2-16H2,1H3
• InChIKey: OAZLJHSWKGSCPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(cyclopropylmethyl)-1-methyl-4-[2-(morpholin-4-yl)-2-oxoethyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-(cyclopropylmethyl)-1-methyl-4-[2-(morpholin-4-yl)-2-oxoethyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-(cyclopropylmethyl)-1-methyl-4-(2-morpholin-4-yl-2-oxoethyl)-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): -3.531832
• LogD (pH = 7.4): -1.7635412
• Log P: -0.76620394
• 摩尔折射率: 104.3657 cm^3
• 极化性: 40.83054 Å^3
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.58
• LOG S: -2.46
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 4