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

• ChemBase编号: 387363
• 分子式: C19H33N5O3
• 平均质量: 379.49702
• 单一同位素质量: 379.25833994
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)C1(CC1)N)CC2)CCN1CC(CC1)N(C)C
• Canonical SMILES: CN(C1CCN(C1)CCN1CC2(OC1=O)CCN(CC2)C(=O)C1(N)CC1)C
• InChI: InChI=1S/C19H33N5O3/c1-21(2)15-3-8-22(13-15)11-12-24-14-18(27-17(24)26)6-9-23(10-7-18)16(25)19(20)4-5-19/h15H,3-14,20H2,1-2H3
• InChIKey: ULRKHZYJUKCQEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -7.2330246
• LogD (pH = 7.4): -4.2110806
• Log P: -1.202628
• 摩尔折射率: 102.7413 cm^3
• 极化性: 40.523037 Å^3
• 极化表面积: 82.35 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: 6
• 质子供体: 1
• Log P: -0.87
• LOG S: -2.53
• 极化表面积: 82.35 Å^2
• 可自由旋转的化学键: 5