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

• ChemBase编号: 364683
• 分子式: C23H34N4O3
• 平均质量: 414.54106
• 单一同位素质量: 414.26309097
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1cc(ccc1)C)CC2)CCN1CC(CC1)N(C)C
• Canonical SMILES: CN(C1CCN(C1)CCN1CC2(OC1=O)CCN(CC2)C(=O)c1cccc(c1)C)C
• InChI: InChI=1S/C23H34N4O3/c1-18-5-4-6-19(15-18)21(28)26-11-8-23(9-12-26)17-27(22(29)30-23)14-13-25-10-7-20(16-25)24(2)3/h4-6,15,20H,7-14,16-17H2,1-3H3
• InChIKey: XFRSYIVBDVNQGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[3-(dimethylamino)pyrrolidin-1-yl]ethyl}-8-(3-methylbenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-{2-[3-(dimethylamino)pyrrolidin-1-yl]ethyl}-8-(3-methylbenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-{2-[3-(dimethylamino)pyrrolidin-1-yl]ethyl}-8-(3-methylbenzoyl)-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): -2.0545418
• LogD (pH = 7.4): -0.69266385
• Log P: 1.3953859
• 摩尔折射率: 117.8423 cm^3
• 极化性: 45.320587 Å^3
• 极化表面积: 56.33 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: 0
• Log P: 1.2
• LOG S: -3.25
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 5