3-(3-methylbutyl)-8-[2-(2-oxopiperidin-1-yl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 479126
• 分子式: C19H31N3O4
• 平均质量: 365.46714
• 单一同位素质量: 365.23145649
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)CN1C(=O)CCCC1)CC2)CCC(C)C
• Canonical SMILES: CC(CCN1CC2(OC1=O)CCN(CC2)C(=O)CN1CCCCC1=O)C
• InChI: InChI=1S/C19H31N3O4/c1-15(2)6-10-22-14-19(26-18(22)25)7-11-20(12-8-19)17(24)13-21-9-4-3-5-16(21)23/h15H,3-14H2,1-2H3
• InChIKey: MALJXQSWEOWTQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methylbutyl)-8-[2-(2-oxopiperidin-1-yl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-(3-methylbutyl)-8-[2-(2-oxopiperidin-1-yl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-(3-methylbutyl)-8-[(2-oxopiperidin-1-yl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 19.477224
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.44318172
• LogD (pH = 7.4): 0.44318175
• Log P: 0.44318175
• 摩尔折射率: 97.1445 cm^3
• 极化性: 37.911564 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.0
• LOG S: -3.57
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 5