7-(cyclopropylmethyl)-2-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 452753
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c12c(onc2C)nc(cc1C(=O)N1CC2(C(=O)N(CC3CC3)CCC2)CC1)C
• Canonical SMILES: Cc1nc2onc(c2c(c1)C(=O)N1CCC2(C1)CCCN(C2=O)CC1CC1)C
• InChI: InChI=1S/C21H26N4O3/c1-13-10-16(17-14(2)23-28-18(17)22-13)19(26)25-9-7-21(12-25)6-3-8-24(20(21)27)11-15-4-5-15/h10,15H,3-9,11-12H2,1-2H3
• InChIKey: CDIDYKVZHYTQNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-2-[(3,6-dimethylisoxazolo[5,4-b]pyridin-4-yl)carbonyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7996748
• LogD (pH = 7.4): 0.7996778
• Log P: 0.7996778
• 摩尔折射率: 104.2331 cm^3
• 极化性: 39.793495 Å^3
• 极化表面积: 79.54 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: 0.6
• LOG S: -2.5
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 3