8-{2-[3-(dimethylamino)pyrrolidin-1-yl]acetyl}-3-(3-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 733647
• 分子式: C20H36N4O3
• 平均质量: 380.52484
• 单一同位素质量: 380.27874103
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)CN1CC(CC1)N(C)C)CC2)CCC(C)C
• Canonical SMILES: CC(CCN1CC2(OC1=O)CCN(CC2)C(=O)CN1CCC(C1)N(C)C)C
• InChI: InChI=1S/C20H36N4O3/c1-16(2)5-10-24-15-20(27-19(24)26)7-11-23(12-8-20)18(25)14-22-9-6-17(13-22)21(3)4/h16-17H,5-15H2,1-4H3
• InChIKey: WVERWKAHKLEPPL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.8031666
• LogD (pH = 7.4): -1.2798201
• Log P: 0.51156217
• 摩尔折射率: 105.9627 cm^3
• 极化性: 41.55312 Å^3
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.97
• LOG S: -3.66
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 6