2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-(oxan-2-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 631036
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: c1(CN2C(=O)CC3(C2)CCN(CC2OCCCC2)CC3)c(onc1C)C
• Canonical SMILES: O=C1CC2(CN1Cc1c(C)noc1C)CCN(CC2)CC1CCCCO1
• InChI: InChI=1S/C20H31N3O3/c1-15-18(16(2)26-21-15)13-23-14-20(11-19(23)24)6-8-22(9-7-20)12-17-5-3-4-10-25-17/h17H,3-14H2,1-2H3
• InChIKey: KEQFRMLSXGJCDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-(oxan-2-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-(oxan-2-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-[(3,5-dimethyl-4-isoxazolyl)methyl]-8-(tetrahydro-2H-pyran-2-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.296899
• LogD (pH = 7.4): -0.7121826
• Log P: 0.9132518
• 摩尔折射率: 101.2007 cm^3
• 极化性: 38.716118 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.3
• LOG S: -2.95
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 4