3-methyl-8-[2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 615559
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)C(N1CCCC1)c1cnccc1)CC2)C
• Canonical SMILES: O=C(C(c1cccnc1)N1CCCC1)N1CCC2(CC1)OC(=O)N(C2)C
• InChI: InChI=1S/C19H26N4O3/c1-21-14-19(26-18(21)25)6-11-23(12-7-19)17(24)16(22-9-2-3-10-22)15-5-4-8-20-13-15/h4-5,8,13,16H,2-3,6-7,9-12,14H2,1H3
• InChIKey: GQRXZRQABXIKMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-8-[2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-methyl-8-[2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-methyl-8-[3-pyridinyl(1-pyrrolidinyl)acetyl]-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): -1.9331815
• LogD (pH = 7.4): -0.29571062
• Log P: 0.05835211
• 摩尔折射率: 96.6968 cm^3
• 极化性: 37.68109 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.73
• LOG S: -1.14
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 3