3-{2-[3-(dimethylamino)pyrrolidin-1-yl]ethyl}-8-(4-methyl-1H-pyrrole-2-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 680865
• 分子式: C21H33N5O3
• 平均质量: 403.51842
• 单一同位素质量: 403.25833994
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1[nH]cc(c1)C)CC2)CCN1CC(CC1)N(C)C
• Canonical SMILES: CN(C1CCN(C1)CCN1CC2(OC1=O)CCN(CC2)C(=O)c1[nH]cc(c1)C)C
• InChI: InChI=1S/C21H33N5O3/c1-16-12-18(22-13-16)19(27)25-8-5-21(6-9-25)15-26(20(28)29-21)11-10-24-7-4-17(14-24)23(2)3/h12-13,17,22H,4-11,14-15H2,1-3H3
• InChIKey: HTHZJPJMBHAUPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[3-(dimethylamino)pyrrolidin-1-yl]ethyl}-8-(4-methyl-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-(4-methyl-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-[(4-methyl-1H-pyrrol-2-yl)carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 14.740884
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0546565
• LogD (pH = 7.4): -1.6927787
• Log P: 0.39527115
• 摩尔折射率: 112.4786 cm^3
• 极化性: 43.050564 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: -0.64
• LOG S: -2.9
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 5