3-{2-[3-(dimethylamino)pyrrolidin-1-yl]ethyl}-8-(1H-pyrrole-2-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 509240
• 分子式: C20H31N5O3
• 平均质量: 389.49184
• 单一同位素质量: 389.24268988
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1[nH]ccc1)CC2)CCN1CC(CC1)N(C)C
• Canonical SMILES: CN(C1CCN(C1)CCN1CC2(OC1=O)CCN(CC2)C(=O)c1ccc[nH]1)C
• InChI: InChI=1S/C20H31N5O3/c1-22(2)16-5-9-23(14-16)12-13-25-15-20(28-19(25)27)6-10-24(11-7-20)18(26)17-4-3-8-21-17/h3-4,8,16,21H,5-7,9-15H2,1-2H3
• InChIKey: ACRFYVZEVDUTBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[3-(dimethylamino)pyrrolidin-1-yl]ethyl}-8-(1H-pyrrole-2-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-{2-[3-(dimethylamino)pyrrolidin-1-yl]ethyl}-8-(1H-pyrrole-2-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-{2-[3-(dimethylamino)pyrrolidin-1-yl]ethyl}-8-(1H-pyrrol-2-ylcarbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 13.7605915
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.5680778
• LogD (pH = 7.4): -2.2062001
• Log P: -0.11815024
• 摩尔折射率: 107.4374 cm^3
• 极化性: 41.29056 Å^3
• 极化表面积: 72.12 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: 5
• 质子供体: 1
• Log P: -1.1
• LOG S: -2.41
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 5